Carlos O. Della Vedova

• Prof. Dr. Dr.
• National Scientific and Technical Research Council

The relative stabilities of the syn- and anti-conformers of 72 molecules belonging to the XC(W)ZY type, with X, Y = F, Cl, Br andW, Z = O, S, Se, have been computed using the B3LYP/aug-cc-pVDZ approximation. The conformational preferences, representedby the energy differences between the two rotamers, exhibit a systematic trend in relation to both...

The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through experimental vibrational methods (gas-phase FTIR, liquid-phase Raman, and Ar matrix FTIR spectroscopy) and density functional theory (DFT) calculations. A potential energy surface was computed using the B3P86/6-31+g(d) approximation as a function of the dihedra...

The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedr...

Litter pollution is a growing concern, including for Antarctica and the species that inhabit this ecosystem. In this study, we investigated the microplastic contamination in three seal species that inhabit the Western Antarctic Peninsula: crabeater (Lobodon carcinophaga), leopard (Hydrurga leptonyx) and Weddell (Leptonychotes weddellii) seals. Give...

Exploring the fundamental chemistry and intrinsic properties of disulfide‐containing species has become an increasingly popular means to understand their action in various scientific fields, applications, and systems. In this study several representatives of this extensive family with the general formula CCl3SSR, where R represents CH2CH3, CH2CF3,...

Phenyl and pentafluorophenyl trifluorothioacetate, CF3C(O)SC6H5 and CF3C(O)SC6F5, were prepared by condensation of CF3C(O)Cl and the corresponding mercaptan RSH under vacuum conditions. The compounds were isolated and properly characterized by using infrared spectroscopy, UV-Vis, multinuclear NMR spectroscopy techniques and by mass spectrometry. Th...

The simple chlorodifluoroacetylsulfenyl chloride species, CF2ClC(O)SCl, has been synthetized for the first time by the reaction between chlorodifluorothioacetic acid, CF2ClC(O)SH, and elemental chlorine. This sulfenyl carbonyl derivative has been exhaustively characterized by multinuclear (¹⁹F and ¹³C) NMR, FTIR, and FT-Raman spectroscopies. Confor...

In this work, prereactive complexes, reaction products, and conformational preferences derived from the photochemical reaction between CS2 and ClF were analyzed following the codeposition of the reactants trapped in argon matrices at cryogenic temperatures. After codeposition of CS2 and ClF diluted in Ar, the formation of van der Waals complexes is...

Single crystals of cis and trans-bis(O-propyldithiocarbonato)bis(pyridine)nickel(II), cis and trans-[Ni(CH3CH2CH2OC(S)S)2(C5H5N)2], have been prepared and studied using single crystal X-ray diffraction method and IR spectroscopy. The crystal structure of tetracoordinated Ni(II) xanthate complex, bis(O-propyldithiocarbonato)nickel(II), [Ni(CH3CH2CH2...

The reactions of F2 with CS2, SCSe, and CSe2, respectively, were analyzed under matrix conditions by co-deposition of the halogen with the triatomic molecules trapped in argon matrices at cryogenic temperatures. In all cases, after co-deposition, the formation of the respective van der Waals complexes is observed. When each mixture is subsequently...

S-(tert-Butyl) trifluorothioacetate, CF3C(O)SC(CH3)3, was prepared by condensation of CF3C(O)Cl and (CH3)3CSH under vacuum conditions. The compound was isolated and properly characterized by using vibrational (infrared and Raman), UV-Vis and multinuclear NMR spectroscopy techniques and by mass spectrometry. The conformational preference and its cry...

Flexible Surface-Enhanced Raman Spectroscopy (SERS) substrates based on silver nanoparticles (AgNP) immobilized in agar gels have been developed to detect cocaine in $ 100 Argentinian banknotes by SERS spectroscopy. The AgNP were characterized by absorption spectroscopy and Scanning Transmition Electron Microscopy (STEM). The SERS substrates were f...

In this work, a historical controversy of more than 200 years is settled by the study of the oldest preserved Argentinian flag. The results of the present work reinforce the hypothesis of a number of historians who consider it to be the first flag that was originally hoisted on February 27, 1812, on the banks of the Paraná River. The work consists...

Synchrotron-based total ion yield and photoelectron-photoion-coincidence spectra have been applied to investigate the electronic structure and the dissociative ionization of gaseous O,S-dimethyl xanthate, CH3OC(S)SCH3, in the shallow-core S 2p region. The spectral assignment and the electronic structure are interpreted in terms of the most stable s...

The photoexcitation, photoionization and photofragmentation of gaseous CF3CF2C(O)OH were studied by means of synchrotron radiation in the valence and inner energy regions. Photofragmentation events were detected from 11.7 eV through formation of COH+, C2F4+ and the parent species M+. Since the vertical ionization potential has been reported at 11.9...

The novel chlorosulfuryl chloroformate, ClC(O)OSO2Cl, was prepared by the reaction of CCl4 and SO3. Alternatively, the compound was obtained from the direct insertion reaction of SO3 to Cl2C═O. The latter reaction constitutes also a confirmation of the proposed mechanism for the former one. Density functional theory and MP2 theoretical approximatio...

Four related stannadithiane compounds containing different endocyclic functional groups -including ether (1), diether (2), lactone (3), and spirolactone (4)- were prepared. The conformational landscape has been fully determined for the 8-membered representative (compound 1) resulting in a distorted crown form with the butyl chains adopting an exten...

Disulfuryl dichloride ClSO2OSO2Cl was characterized by vibrational spectroscopy in the gaseous and liquid phase as well as in the Ar‐matrix. By varying the temperature, certain bands could be assigned to several conformers. Gas‐phase electron diffraction revealed a dominance of the anti‐conformer at ambient temperature. The same conformation was fo...

A combination of Photoelectron Spectroscopy (PES) and synchrotron-based PhotoElectron-PhotoIon-Coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of halomethyl thiocyantes in the valence and shallow-core S 2p and Cl 2p regions. Two simple and closely related molecules, namely CCl3SC...

The photochemistry of OCSe with ClF trapped together in argon matrices at cryogenic temperatures has been explored and the first interhalogen representatives of the elusive XC(O)SeY family, namely syn-ClC(O)SeF, anti-ClC(O)SeF, syn-FC(O)SeCl, and anti-FC(O)SeCl, as well as the hitherto triatomic species ClSeF complexed by a CO molecule, were obtain...

One of the historical, recurrently discussed questions in Argentina and South America is related to the original colour of the Argentinean flag. In this paper, the colouring of one of the oldest preserved Argentinean flags, the flag of 1814 of the Temple of San Francisco, Province of Tucumán, was determined, which was ordered in a timely manner by...

The electronic properties of the coordination complex nickel (II) bis-n-propylxanthate, Ni(CH3(CH2)2OC(S)S)2, were studied by a combination of complementary experimental (both laboratory and synchrotron based techniques) and theoretical methods. Energy differences between HOMOs and LUMOs were determined from UV–visible spectroscopy. The assignment...

The gas phase electronic properties of thionitrites (RSNO) in both the outermost (valence) and the shallow-core regions (S 2p) are experimentally studied for the first time by using photoelectron spectroscopy and synchrotron radiation in the VUV range with time-of-flight mass spectrometry in the Photoelectron Photoion Coincidence (PEPICO) mode. The...

The hitherto unknown FC(O)SSCl molecule was prepared by the reaction of ClC(O)SSCl with TlF in vacuum conditions. The molecule was characterized by its electron-impact mass spectrum, the IR spectrum in vapour phase, the Raman spectrum of the liquid, and also the matrix isolated FTIR spectra. FC(O)SSCl is composed by an equilibrium mixture of two co...

By oxidation of selenoacetic acid, CH3C(O)SeH, we have prepared the hitherto unknown diacetyl diselenide, [CH3C(O)Se]2. Its vibrational properties were studied experimentally, both in neat liquid (Fourier transform infrared spectroscopy and Raman) with the molecule isolated in argon matrix at low temperatures and theoretically using MP2 and B3LYP m...

The coexistence of two conformers in perfluorpropanoyl fluoride, CF3CF2C(O)F, with the CC-CF dihedral angle (gauche 85(10) % and anti 15(10) %) has been determined by means of gas phase electron diffraction (GED). Quantum-chemical calculations performed at the MP2 and B3LYP approximations and cc-pVTZ basis sets reproduce the experimental values wit...

The first ionization potential of ClSO2OSO2Cl, was determined by photoelectron spectroscopy at 12.25 eV. The photoelectron spectrum was interpreted, with the aid of DFT calculations, as composed by twelve ionizations of non-bonding electrons localized on the oxygen and chlorine atoms. Several resonant transitions of inner electrons to LUMOs were de...

Dichlorofluoromethyl thiocyanate, CCl2FSCN, was structurally studied in the solid and in the gas phase by means of single-crystal X-ray (XRD) and gas electron diffraction (GED), respectively. In the gas phase the title molecule adopts two stable conformers, described by the FC–SC dihedral angle. The gauche-conformer (FC bond with respect to the SC...

Trichloromethyl thiocyanate, CCl3SCN, was structurally studied in the gas and crystal phases by means of gas electron diffraction (GED) and single-crystal X-ray diffraction (XRD), respectively. The staggered orientation of the CCl3 group was detected by means of quantum-chemical calculations. The experimental structural study of the gas phase revea...

The electronic structure and the dissociative ionization of selenium oxychloride, OSeCl2, have been investigated in the valence region by using results from both photoelectron spectroscopy (PES) and synchrotron based photoelectron photoion coincidence (PEPICO) spectra. The PES is assigned with the help of quantum chemical calculations at the outer-...

The unimolecular photofragmentation mechanisms of chlorosulfonyl isocyanate, ClSO2NCO, excited with tunable synchrotron radiation between 12 and 550 eV, were investigated by means of Time-of-Flight (TOF) coincidence techniques. The main fragmentation mechanism after single ionization, produced by irradiation of an effusive beam of the sample with s...

The gas-phase molecular structure of (CH3 )3 CSNO was investigated by using electron diffraction, allowing the first experimental geometrical parameters for an S-nitrosothiol species to be elucidated. Depending on the orientation of the SNO group, two conformers (anti and syn) are identified in the vapor of (CH3 )3 CSNO at room temperature, the sy...

The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments (XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl-C bond and the -SCN group, two confo...

The simple 2,2,2-trifluoroethyl thionitrite molecule, CF3CH2SNO, has been prepared in good yield for the first time using CF3CH2SH and NOCl in slight excess. The vapor pressure of the red-brown compound CF3CH2SNO follows, in the temperature range between 226 and 268 K, the equation log p = 12.0 - 3881/T (p/bar, T/K), and its extrapolated boiling po...

Main inner shell ionization edges of gaseous CF3CF2CF2C(O)Cl, including Cl 2p, C 1s, O 1s and F 1s, have been measured in Total Ion Yield (TIY) mode by using tunable synchrotron radiation and several resonance transitions have been assigned with the help of quantum chemical calculations. Interestingly, resonance transitions observed in the C 1s reg...

Gaseous 2,2,2-trifluoroethanol (TFE) is excited with synchrotron radiation between 10 and 1000 eV and the ejected electrons and positive ions are detected in coincidence. In the valence-electron energy region, the most abundant species is CH2 OH(+) . Other fragments, including ions produced by atomic rearrangements, are also detected; the most abun...

The IR spectra of S-ethyl fluorothioformate, FC(O)SCH2CH3, have been recorded in the vapor phase and compared with the Raman spectrum in the liquid state. Additional IR spectra of the compound isolated in argon and nitrogen matrices at ca. 12 K have been also recorded. The title compound exhibits rich conformational equilibria at room temperature b...

Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural X-ray diffraction methods, IR, Raman and UV-visible spectroscopies, and DFT calculations. [(CH3)2CHOC(S)S]2 crystallizes in the...

The valence electronic properties of S-ethyl fluorothioformate (S-ethyl fluoromethanethioate), FC(O)SCH2CH3, were investigated by means of He(I) photoelectron spectroscopy in conjunction with the analysis of the photofragmentation products determined by PEPICO (Photoelectron Photoion Coincidence) by using synchrotron radiation in the 11.1-21.6 eV p...

The rotational barrier about the C-S bond in fluorocarbonylsulfenyl chloride [FC(O)SCl] is investigated using the CNDO method. The results confirm the existence of planar eis and trans conformers and the higher stability of the latter, as suggested by previous vibrational results. The valence force constants in FC(O)SCl were also calculated and the...

The vapor of the new compound 1,1-dicyano-2-chloro-2,2-difluoroethyl chlorodifluoroacetate, CClF2C(O)OC(CN)2CClF2 and of the known 1,1-dicyano-2,2,2-trifluoroethyl trifluoroacetate, CF3C(O)OC(CN)2CF3, were investigated using vibrational spectroscopy tools. The existence of rotational isomerism was confirmed for CClF2C(O)OC(CN)2CClF2 when the matrix...

The vapor of acetyl isocyanide, CH3C(O)NCS, and trifluoroacetyl isocyanide, CF3C(O)NCS, were isolated in solid Ar at 15 K. The existence of rotational isomerism was confirmed when the matrixes were irradiated with broad-band UV-vis light (200 ≤ λ ≤ 800 nm) and also by temperature-dependent Ar-matrix IR spectroscopy. The initial spectra showed the v...

La litiasis renal constituye por su frecuencia la tercera afección de las vías urinarias. La prevalencia en la Ciudad de Buenos Aires es del 4 % de la población general, según un estudio que data del año 1999. Los cálculos renales pueden ser tan pequeños como un grano de arena, pudiendo ser expulsados a través de la orina, o tomar tamaños comparabl...

Two hitherto unknown difluoromethylselanes, HCF2SeH and ClCF2SeH, were formed by photolysis of difluoroselenoacetic and chlorodifluoroselenoacetic acids isolated in solid argon. The progress of the photolysis was monitored by FTIR spectroscopy. The photoproducts were identified by comparison of experimental with theoretically predicted spectra and...

The electronic properties of fluorosulfonyl isocyanate, FSO2NCO, were investigated by means of photoelectron spectroscopy and synchrotron based techniques. The first ionization potential occurs at 12.3 eV, and was attributed to the ejection of electrons formally located at the p NCO MO, with a contribution from non-bonding orbitals at the oxygen at...

The molecular and crystal structures of two di-thiolactones (formally dimers of ε-caprothiolactone and ω-hexadecathiolactone) have been determined by X-ray diffraction at low temperature, revealing that the thioester group is planar with a synperiplanar orientation of the C=O double bond with respect to the S-C single bond. This conformational beha...

Chlorodifluoroacetyl isothiocyanate, ClF2CC(O)NCS, was synthesized by the reaction of ClF2CC(O)Cl with excess of AgNCS. The colorless product melts at -85 ºC and its vapor pressure follows the equation ln p = -4471.1 (1/T) + 11.35 (p [Atm], T [K]) in the range -38 to 22 ºC. The compound has been characterized by IR (gas phase, Ar matrix and matrix...

Structural and spectroscopic properties of N,N-diethyl- (I) and N-tert-butyl-N′-methoxycarbonylsulfenyl urea (II) are analyzed using a combined approach with data obtained from X-ray diffraction, vibrational spectra and quantum chemical calculations. The molecular structures of CH3OC(O)SN(H)C(O)N(CH2CH3)2 (I) and CH3OC(O)SN(H)C(O)N(H)C(CH3)3 (II),...

Chlorocarbonylthio- and isothiocyanate (ClC(O)SCN and ClC(O)NCS) have been isolated and characterized by IR (Ar matrix, gas), Raman (liquid), 13C NMR and UV-visible spectroscopies. Vibrational and quantum chemical studies suggest the presence of the syn and anti conformers (SCN group with respect to the C═O bond) in the gas phase for both constitut...

The syn and anti conformers of the hitherto unknown fluorocarbonylsulphenyl fluoride, FC(O)SF, were formed through the photochemical reactions between OCS and F2, isolated in solid Ar. The reactions were followed by FTIR spectroscopy, and the unknown products were proposed by comparison of the observed IR absorptions with their computed IR spectra....

The Raman spectrum of the methyldichloro-sulfonium(IV) chloride, CH3SCl2+Cl−, is reported. The unambiguous vibrational assignment for the CH3SCl2+ cation is made on the basis of the solid state Raman spectra aided by high-level quantum chemical calculations and a normal mode analysis. Actually, the former reported methylsulfur trichloride, CH3SCl3,...

Chlorodifluoroacetyl isocyanate, ClF2CC(O)NCO, was prepared by the reaction of ClF2CC(O)Cl with excess of AgNCO. The colorless compound melts at -83 ºC and the vapor pressure follows the equation ln p = -3868.3 (1/T) + 10.89 (p [Atm], T [K]) in the range -38 to 22 ºC, extrapolated b.p. ca. 82 ºC. It has been characterized by IR (gas phase, Ar matri...

New phosphoric triamides with general formula P(O)X3 where X = N-4-methylpiperazinyl (1), N-4-phenylpiperazinyl (2), N-4-ethoxycarbonyl piperazinyl (3), N-2-tetrahydrofurfuryl (4) were synthesized and characterized by 1H, 13C, 31P NMR, IR, Mass spectroscopy and elemental analysis. The molecular structure for compounds 1–4 were obtained by using qua...

Chlorodifluoroacetyl azide, ClF(2)CC(O)N(3), was prepared and characterized by IR (gas, Ar matrix), Raman (liquid), UV-vis (gas), and (19)F, (13)C NMR spectroscopy. The vibrational spectra were analyzed in terms of a single conformer, gauche-syn, where the Cl-C and the N(α)═N(β) bonds are gauche and syn to the C═O bond, respectively. The photo and...

The electronic transitions and the dissociative ionic photoionization mechanisms of gaseous ClC(O)SCH(3) have been investigated at the VUV and soft X-ray energy regions of S 2p, Cl 2p, C 1s, and O 1s core edges using tunable synchrotron radiation and time-of-flight mass spectrometry. The relative abundances of the ionic fragments were obtained from...

In this work we present a study of the dissociative photoionization of S-methyl thioacetate [CH(3)C(O)SCH(3)] by using multicoincidence time-of-flight mass spectrometry and synchrotron radiation in the S 2p, C 1s, and O 1s edges. Total and partial ion yield spectra together with photoelectron-photoion coincidence (PEPICO) and photoelectron-photoion...

The novel selenocarboxylic Se-acids, HCF(2)C(O)SeH and ClCF(2)C(O)SeH, were prepared by treating the corresponding carboxylic acids with Woollins' reagent. The boiling points were extrapolated from the vapor pressure curves to be 364 and 359 K for HCF(2)C(O)SeH and ClCF(2)C(O)SeH, respectively. Both compounds are unstable at ambient temperatures an...

The hydrogen bonding interactions between adrenaline (Drug) and 3-(trimethoxysilyl)-1-propanamine (TMSA) have been calculated using Gaussian 98 software. Ten possible forms (1-10) for the hydrogen bonding interactions were computed at HF and B3LYP levels of theory with 6-31 G(d) and 6-31 + G(d,p) standard basis sets. The binding energies, Delta E-(...

Intermolecular interactions between α-, β-glucose, and methacrylic acid (MAA) have been investigated. Twenty-two possible conformations have been optimized at the DFT(B3LYP) level of theory with the 6-31G(d) basis set. The geometrical parameters for the most stable configurations of hydrogen bonding sites in the optimized systems have been determin...

The chemical structures of α-glucose-MAA-(1-11) and β-glucose-MAA-(1-11) with atom labeling scheme have been presented in Figs. S1–S4. The calculated nuclear quadrupole coupling constants (χ) for 17O (MHz) and 2H (kHz) atoms of α-MAA, α-, β-glucose and compounds α-glucose-MAA-(1-11) and β-glucose-MAA-(1-11) at HF and B3LYP levels of theory are give...

A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH(2)ClSCN molecule in the valence region. The PES is assigned with the electronic structure calculations at the outer-valence Green's f...

Convenient simple and suitable methods for the synthesis of carbamates, N,N′-unsymmetrically disubstituted ureas, and S-alkyl thiocarbamates derived from CH3OC(O)SNCO in one-step are provided. Reactions are operationally simple and have high selectivity toward nitrogen, oxygen, and sulfur nucleophiles. The absence of solvents coupled with high yiel...

The novel molecule difluorochloroacetyl cyanide, ClF(2)CC(O)CN, has been characterized by IR (gas phase, Ar matrix), Raman (liquid), (19)F and (13)C NMR, and photoelectron (PES) spectroscopies; photoionization mass spectrometry (PIMS); and gas electron diffraction (GED). The conformational properties of ClF(2)CC(O)CN have been studied by joint appl...

ClC(O)SSCl was prepared by an improved method by the reaction of [(CH(3))(2)CHOC(S)](2)S with SO(2)Cl(2) in hexane. The photoelectron spectra in the gas phase present four distinct regions, corresponding to ionizations from electrons formally located at the S, O, and Cl atoms and at the C═O bond. The vibrational IR and Raman spectra of the liquid w...

A simple procedure is presented for the reaction of 2-hydroxyacetophenones (I) with trifluoroacetic anhydride.

The molecular structure of ethyl chlorothioformate, ClC(O)SCH2CH3, has been investigated in the solid phase by X-ray diffraction analysis at low temperature using a miniature zone-melting procedure and IR laser radiation. The crystalline solid consists exclusively of molecules with the synperiplanar conformation with respect to the C=O double bond...

A study of valence electronic properties of S-ethyl chlorothioformate (S-ethyl chloromethanethioate), ClC(O)SCH(2)CH(3), using HeI photoelectron spectra (PES) and synchrotron radiation is presented. Moreover, the photon impact excitation and dissociation dynamics of ClC(O)SCH(2)CH(3) excited at the S 2p and Cl 2p levels are elucidated by analyzing...

Tautomerism of some nitriles has been studied by mass spectrometry. The analysis of the corresponding mass spectra has allowed to assign some fragmentations to specific tautomers and to determine heats of tautomerization through temperature effects and electron energy studies. Experimental determinations are supported by theoretical calculations. T...

We report a simple and suitable method for the preparation of useful 2-trifluoromethylchromones in one step, in high yields and avoiding the use of solvents. We were able to detect the intermediate of this reaction. Furthermore a mechanism for the formation of the 7-methoxy-3-trifluoroacetyl-2-trifluoromethylchromone through the unexpected double t...

The gas-phase structures of CClF2SCl (1) and CCl2FSCl (2) and their conformational composition have been studied by electron diffraction and ab initio calculations (HF/3-21G*). For CClF2SCl the trans conformation (methyl chlorine trans to sulfenyl chlorine) is predominant (73 (5)%) relative to the gauche structure (27 (5)%). This ratio corresponds...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

The crystal structure of the six-member heterocyclic δ-valerothiolactone (1-thiocycloalkan-2-one) compound has been determined by X-ray diffraction at low temperature, revealing that its skeleton adopts a half-chair conformation. The conformation around the thioester group is almost planar with an anti orientation of the C=O double bond with respec...

Fluorocarbonyl thio- and isothiocyanate, FC(O)SCN and FC(O)NCS, were fully characterized by IR (gas, Ar and N(2) matrixes), Raman (liquid and solid), UV (gas), and (13)C NMR (liquid) spectroscopy, as well as single-crystal X-ray diffraction. Their vibrational and conformational properties were analyzed using matrix isolation techniques guided by qu...

Urolithiasis is a very frequent illness found in Argentina; however, stone analysis is not routinely performed. In this work, 86 renal calculi (from cities of Luján and San Antonio de Areco, State of Buenos Aires, Argentina) have been analyzed by infrared and Raman spectroscopies, and the results correlated with the main possible pathological condi...

Total ion yield spectra and photoinduced fragmentations following S 2p, C 1s, O 1s, and F 1s inner shell excitations of methyl thiofluoroformate, FC(O)SCH(3), have been studied in the gaseous phase by using synchrotron radiation and multicoincidence techniques, which include photoelectron-photoion coincidence (PEPICO) and photoelectron-photoion-pho...

The five-membered heterocyclic gamma-butyrothiolactone was isolated in a low-temperature, inert Ar matrix, and the UV-visible (200 <or= lambda <or= 800 nm)-induced photochemistry was studied. On the basis of the IR spectra, the formation of ethylketene (CH(3)CH(2)CH=C=O) was identified as the main channel of photodecomposition. The valence electron...

The hitherto unknown trifluoroselenoacetic acid was prepared through the reaction of trifluoroacetic acid with Woollins' reagent. The compound was fully characterized by mass spectrometry, (1)H, (19)F, (77)Se, and (13)C NMR, UV-visible, IR and Raman spectroscopy, and the boiling point at 46 °C was estimated from the vapor pressure curve. An IR matr...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

The simultaneous evaluation of the PES and valence synchrotron photoionization studies complemented by the results of quantum chemical calculations offers unusually detailed insights into the valence ionization processes of small covalent molecules. Thus, methyl thiochloroformate, ClC(O)SCH(3), has been investigated by using results from both photo...

A new phosphonic diamide containing thiazolyl rings, N,N′ bis(2-thiazolyl) phenylphosphonic diamide, with general formula H5C6P(O)[NHCN(CH)2S]2 (1), was synthesized and characterized by NMR, IR, UV, EI mass-spectrometry and elemental analysis. The X-ray diffraction structure obtained for 1 shows that the crystalline compound exists in the imine for...

The vibrational spectra of pentafluoroethyliminosulfur difluoride, CF3CF2NSF2, were recorded in the gas phase with IR spectroscopy and in the liquid state with Raman spectroscopy. Quantum chemical calculations at the B3LYP (6-311+G(d) and 6-311+G(2df) basis sets) and MP2 levels of theory (6-31+G(d) and 6-311G(d) basis sets) were performed. Accordin...

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.

A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters sigma and J-couplings, and also the energy stability of such molecules with H-bond strength, were analyzed. The selected basic geometrical structure was that of malonaldehyde. From its full optimized geometry,...

Pure methoxycarbonyl trifluoromethyl disulfide, CH3OC(O)SSCF3, has been prepared quantitatively by the reaction of CH3OC(O)SCl and Hg(SCF3)2. The conformational properties of the novel molecule have been studied by vibrational spectroscopy [IR(gas) and Raman(liquid)] and quantum chemical calculations (B3LYP and MP2 methods). The gaseous compound ex...

New phosphoramidates with the formula RC(O)N(H)P(O)X2, R = 2-NO2—C6H4, 3-NO2—C6H4 and 4-NO2—C6H4, X = N(CH2CH3) (1)–(3), NC4H8 (4)–(6), and NC4H8O (7)–(9) were synthesized and characterized by ¹H, ¹³C, ³¹P NMR and IR spectroscopy, and elemental analysis. The reaction of (9) with hydrated lanthanide(III) nitrate leads to ten- or nine-coordinated com...

The compound SBrF was obtained by UV photolysis of FC(O)SBr in a rare gas matrix. The formation of the radicals .FCO and .SBr during that process is proposed. Shorter irradiation times produce a randomization of the conformers of FC(O)SBr in the matrix. Ab initio methods at the Hartree-Fock level of sophistication predict the following geometric pa...

Structural and conformational properties of 1H-Isoindole-1,3(2H)-dione, 2-[(methoxycarbonyl)thio] (S-phthalimido O-methyl thiocarbonate) are analyzed using a combined approach including X-ray diffraction, vibrational spectra and theoretical calculation methods. The vibrational properties have been studied by infrared and Raman spectroscopies along...