N. Trendafilova

N. Trendafilova
Bulgarian Academy of Sciences | BAS · Laboratory of Theoretical and Computational Chemistry, Institute of General and Inorganic Chemistry

Professor, PhD

About

105
Publications
11,855
Reads
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1,469
Citations
Citations since 2016
14 Research Items
564 Citations
2016201720182019202020212022020406080100
2016201720182019202020212022020406080100
2016201720182019202020212022020406080100
2016201720182019202020212022020406080100
Additional affiliations
November 2013 - March 2016
Bulgarian Academy of Sciences
Position
  • Professor Head of Laboratory
Description
  • Quantum chemical investigation of metal complexes with biological, catalytic and optical properties, molecular and electronic structure, IR and Raman spectroscopic studies
January 2001 - June 2016
Bulgarian Academy of Sciences
Position
  • Principal Investigator
January 2001 - June 2016
Bulgarian Academy of Sciences
Position
  • Principal Investigator
Education
October 1981 - October 1984
Bulgarian Academy of Sciences, Institute of General and Inorganic Chemistry
Field of study
  • PhD in Theoretical Chemistry
October 1967 - October 1972
University of Sofia, Chemistry Department
Field of study
  • Chemistry

Publications

Publications (105)
Article
The effect of SiO2-based substrates on the red luminescence of Eu(Phen)2X3 complexes (X ≡ Cl⁻, NO3–) is studied by means of semiempirical methods (Sparkle/AM1; INDO/S-CIS) and the simplified TDDFT method of Grimme. Structure, spectroscopic properties and energy diagrams are reproduced, and the most concurrent energy transitions are determined. Liga...
Article
The photophysical processes, from excitation in the UV range, energy migration pathways to luminescence of Tb (phen) 2 (NO 3) 3 complex in the Vis region have been studied by theoretical approaches and spectroscopic measurements. The UV-Vis absorption, diffuse reflectance, excitation and luminescence spectra indicated that the ligand 1,10-phenanthr...
Article
The photophysical processes, from excitation in the UV range, energy migration pathways to luminescence of Tb (phen)2(NO3)3 complex in the Vis region have been studied by theoretical approaches and spectroscopic measurements. The UV–Vis absorption, diffuse reflectance, excitation and luminescence spectra indicated that the ligand 1,10-phenanthrolin...
Article
Excited state energy level diagrams of coumarin-3-carboxylic acid (HCCA) chromophore, Eu(CCA)Cl2(H2O)2 (1), Eu(CCA)2Cl(H2O)2 (2), Eu(CCA)3(H2O)3 (3), Tb(CCA)2Cl(H2O) (4) and Tb(CCA)2(NO3)(H2O) (5) in gas phase and polar solution have been calculated by means of DFT/TDDFT/ωB97XD methods. Based on these results, the ability of CCA to sensitize Eu(III...
Article
Two zinc(II) complexes of 2-mercaptonicotinic acid (MntH), {[Zn(Mnt–Mnt)(en)]·H2O}n and [Zn(Mnt–Mnt)(H2O)], were prepared by the reaction of ZnCl2 and MntH in the presence of ethylenediamine (en). They were characterized by elemental analysis, and IR, ¹H, ¹³C NMR and UV–Vis spectroscopic studies. In the presence of en, the sulfur atoms of the MntH...
Article
Combined experimental (X-ray, IR and Raman) and theoretical (periodic DFT/PAW-PW91) studies have been performed for thorough understanding of the structure, hydrogen bonding and vibrational properties for three alkylenediammonium hexachlorostannates with the general formula: [NH3(CH2)nNH3]SnCl6 (n = 3, 4, 5). X-ray diffraction analysis indicated tw...
Article
The complete photophysical process, from absorption in the UV region, excited state energy transitions, ligand → Eu(III) energy transfer to luminescence of Eu(phen)2(NO3)3 in Vis region, is elucidated by means of two theoretical approaches and in close relation to the experiment. The energy diagram, S1 and T1 excited state character and the concurr...
Article
Semi-classical ab initio simulations of the absorption spectra of neutral and anionic p-hydroxybenzylidene-2,3-dimethylimidazolinone (p-HBDI), a model chromophore of Green Fluorescent Protein (GFP) and of a positively charged neutral (N+)-HBDI chromophore model were performed in gas phase with the resolution-of-identity algebraic diagrammatic const...
Article
Experimental and periodic DFT studies of the structural and vibrational (infrared and Raman) properties of two alkylenediammonium hexafluorosilicate compounds, NH3(CH2)4NH3SiF6 (1) and NH3(CH2)6NH3SiF6 (2), have been performed in crystal phase, where three-dimensional N-H···F hydrogen bonds (HB) network was formed. The analysis of the vibrational s...
Article
A novel polymeric Zn-cystamine complex, [Zn(Cym-Cym)Cl2] n (1) was obtained by the reaction of ZnCl2 and the disulfide bridged cystamine dihydrochloride ligand (Cym-Cym·2HCl) in the presence of 1,2-diaminoethane (en). A similar reaction of the corresponding monomeric thiol, cysteamine hydrochloride (CymH·HCl) yielded a tetrameric cyclic complex, [Z...
Article
Novel silver(I) complexes of coumarin oxyacetate ligands and their phenanthroline adducts have been prepared and characterised by microanalytical data and spectroscopic techniques (IR, (1)H, (13)C NMR, UV-Vis). The crystal structure of one Ag(I) complex was determined by X-ray diffraction analysis. The experimental spectroscopic data have been inte...
Article
Silver(I) complexes of 2,2’-bipyridine (bpy) and 1,10-phenanthroline (phen), namely [Ag(bpy)2]NO3, [Ag(bpy)(CN)]⋅bpy, [Ag(phen)2]NO3, [Ag(phen)(CN)] and [Ag(phen)(CN)]⋅phen, were prepared and characterized by elemental analysis and IR, 1H and 13C NMR spectroscopies. In the nitrate complexes, both the bpy or phen ligands were bound to the Ag(I) ion,...
Article
Full-text available
The structural processes leading to dual fluorescence of 4-(dimethylamino)benzonitrile (DMABN) in gas phase and in acetonitrile (AN) solvent were investigated using a combination of multireference configuration interaction (MRCI) and the second-order algebraic diagrammatic construction (ADC(2)) methods. Solvent effects were included on the basis of...
Article
The present paper summarizes theoretical and spectroscopic investigations on a series of active coumarins and their lanthanide and transition metal complexes with application in medicine and pharmacy. Molecular modeling as well as IR, Raman, NMR and electronic spectral simulations at different levels of theory were performed to obtain important mol...
Article
Full-text available
The simplest derivative of 2-(hydroxyimino)carboxylic acids, glyoxilic acid oxime (gaoH2), was used as a model compound for investigation of the metal-ligand interactions in a series of metal complexes: Cu(gaoH)(2)(H2O)(2), Zn(gaoH)(2)(H2O)(2), Co(gaoH)(2)(H2O)(2), Ni(gaoH)(2)(H2O)(2), [Cd(gaoH)(2)(H2O)(2)]H2O, K[Pd(gao)(gaoH)] and K[Pt(gao)(gaoH)]...
Article
Full-text available
DFT approximation was applied for investigation of a series di-[4-hydroxycoumain]s. Different basis sets were tested in the course of the calculations. The calculated hydrogen bond energies revealed two equivalent hydrogen bonds in DC and two different in strengths hydrogen bonds in PhDC and PyDC. Further, the effect of the substutient on the hydro...
Article
The molecular structure and spectroscopic properties of a series of phenylplatinum complexes containing silsesquioxanate and phosphine ligands with general formula trans-[Pt{O 10 Si 7 (R) 7 (OH) 2 }(Ph)(L) 2 ] Si and 31 P NMR and IR spectroscopy. DFT molecular modeling based on available X-ray and NMR data for complexes 1 and 2 allowed deriving str...
Article
Novel Ni(II), Co(II), Zn(II) and Mn(II) complexes of coumarin-3-carboxylic acid (HCCA) were studied at experimental and theoretical levels. The complexes were characterised by elemental analyses, FT-IR, (1)H NMR, (13)C NMR and UV-Vis spectroscopy and by magnetic susceptibility measurements. The binding modes of the ligand and the spin states of the...
Article
Full-text available
Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as IR and UV-Vis transmittance and...
Article
A new complex of coumarin-3-carboxylic acid (HCCA) with Pr(III) is synthesized and its structure and molecular properties are investigated by elemental analysis, IR, Raman, NMR measurements and quantum chemical calculations. The elemental analysis suggested the general formula Pr(CCA)2(NO3)(H2O). The HCCA ligand possesses two donor groups (deproton...
Article
The coordination behavior of warfarin towards Pr(III) in Pr(L)3·5H2O complex (L – warfarin) is investigated through molecular modeling at B3LYP/6-31G(d,p) level and consequent exhaustive comparative vibrational analysis of the ligand and the complex. The calculated NPA charges, Fukui functions and MEP values of the anionic ligand in solution pointe...
Article
The first dinuclear platinum complex with a silsesquioxanate ligand {[Pt(Ph)(PEt(3))(2)](2)O(11)Si(7)(c-C(5)H(9))(7)(OH)} was synthesized by reaction of incompletely condensed silsesquioxane, (c-C(5)H(9))(7)Si(7)O(9)(OH)(3) with trans-PtI (Ph)(PEt(3))(2). Multinuclear ((1)H, (13)C, (29)Si, and (31)P) NMR data clearly show two unequivalent platinum...
Article
Full-text available
Solvatochromic and ionochromic effects of the iron(II)bis(1,10-phenanthroline)dicyano (Fe(phen)(2)(CN)(2)) complex were investigated by means of combined DFT/TDDFT calculations using the PBE and B3LYP functionals. Extended solvation models of Fe(phen)(2)(CN)(2) in acetonitrile and aqueous solution, as well as including interaction with Mg(2+), were...
Article
Full-text available
First principles calculations, based on density functional theory (DFT) with ultra-soft pseudo potentials were adopted for the studies of magnetic magnetic materials and ceramics. The calculations were performed to study the electronic, magnetic and crystallographic structure and elastic properties of bulk materials and thin films. The results for...
Article
The first dinuclear platinum complex with a silsesquioxanate ligand {[Pt(Ph)(PEt 3) 2 ] 2 O 11 Si 7 (cC 5 H 9) 7 (OH)} was synthesized by reaction of incompletely condensed silsesquioxane, (cC 5 H 9) 7 Si 7 O 9 (OH) 3 with trans-PtI (Ph)(PEt 3) 2. Multinuclear (1 H, 13 C, 29 Si, and 31 P) NMR data clearly show two unequivalent platinum moieties (Pt...
Article
The coumarin ligand, 4-hydroxy-3-nitro-2H-chromen-2-one (Hhnc) and its Cu(II) and Ag(I) complexes were studied by DFT calculations at B3LYP/B1 and PW91/B1 levels. MEP of the deprotonated ligand, hnc−, and energy calculations of model metal complexes predicted the ligand binding to the metal ion through the hydroxyl and the nitro oxygens in agreemen...
Article
Full-text available
The adsorption of NO on Co(II)-exchanged chabazite (CHA), mordenite (MOR), and ferrierite (FER) has been investigated by periodic density functional theory calculations. The most stable configurations of Co(II) in alpha and beta sites of the zeolites with two framework Al/Si substitutions at short distances and Al-(Si)(n>1)-Al ordering are used for...
Article
Full-text available
First principles calculations, based on density functional theory (DFT) with ultra-soft pseudo potentials were performed to simulate the electronic, magnetic and crystallographic structure and elastic properties of RbNiF3, a candidate for magneto optical applications. The transparent magnetodielectric RbNiF3 is of interest because in contrast to th...
Article
Full-text available
Te structure of the complex K[Pd(GAO)(HGAO)] (1), where H 2GAO = gly-oxylic acid oxime, has been determined by X-ray difraction analysis. Or-thorhombic crystals (Pbca, a = 15.890(2), b = 12.522(4), c = 16.703(3) Å, Z = 8) consist of two non-equivalent anionic complex molecules. Each complex molecule contains one mono- and one di-deprotonated H 2GAO...
Article
Full-text available
The complexation ability and the binding mode of the ligand coumarin‐3‐carboxylic acid (HCCA) to La(III), Ce(III), Nd(III), Sm(III), Gd(III) and Dy(III) lanthanide ions (Ln(III)) are elucidated at experimental and theoretical level. The complexes were characterized using elemental analysis, DTA and TGA data as well as 1H NMR and 13C NMR spectra. FT...
Article
Full-text available
Molecular modeling of the La(III) complex of 3,3′-(benzylidene)bis(4-hydroxycoumarin) (PhDC) was performed using density functional theory (DFT) methods at B3LYP/6-31G(d) and BP86/TZP levels. Both Stuttgart-Dresden effective core potential and ZORA approximation were applied to the La(III) center. The electron density distribution and the nucleophi...
Article
The new cerium(III), lanthanum(III) and neodymium(III) complexes were synthesized in view of their application as cytotoxic agents. The complexes were characterized by different physicochemical methods: elemental analysis, mass spectrometry, (1)H NMR, (13)C NMR and IR spectroscopy. The spectra of the complexes were interpreted on the basis of compa...
Article
The interaction of lanthanide(III) cations (Ln(III) = Sm(III), Eu(III), and Tb(III)) with the deprotonated form of the coumarin-3-carboxylic acid (cca-) has been investigated by density functional theory (DFT/B3LYP) and confirmed by reference MP2 and CCSD(T) computations. Solvent effects on the geometries and stabilities of the Ln(III) complexes we...
Article
Detailed theoretical studies based on density functional theory (DFT)/B3LYP calculations of dimethyl- and diethyldithiocarbamate complexes of Ni(II), Cu(II), Zn(II), and Ag(I) are performed to characterize the metal-ligand bonding type as well as the metal-ligand bonding strength depending on the metal and the dialkyl substituent. The metal-ligand...
Article
New complexes of cerium(III) and neodymium(III) with coumarin-3-carboxylic acid (HCCA) were synthesized and characterized. The elemental, DTA and TGA analyses showed the general formula, Ln(CCA)2(NO3)(H2O) (Ln=Ce, Nd). To suggest the binding mode of HCCA a detail vibrational investigation based on Raman, FTIR and DFT/B3LYP/SVP studies of HCCA, its...
Article
Full-text available
The complex of La(lll) with coumarin-3-carboxylic acid (HCCA) has been synthesized and characterized with different physicochemical data, elemental analysis, DTA and TGA data, IR, Raman, 1H NMR and 13C NMR spectra. B3LYP method with 6-31G(d) and 6-31++G(d,p) basis sets was successfully applied to study the molecular, electronic and vibrational stru...
Article
Full-text available
A new cerium (III) complex with 3,3′‐(ortho‐pyridinomethylene)di‐[4‐hydroxycoumarin] (o‐PyDC) was synthesized and characterized by various spectroscopic methods: mass spectrometry, H NMR, C NMR, IR, and Raman spectroscopy. The experimental IR and Raman spectra of o‐PyDC were assigned to the corresponding normal modes on the basis of density functio...
Article
TDDFT, RI-CC2, and CIS calculations have been performed for the nondissociative excited-state proton transfer (ESPT) in the S1 state of 7-hydroxy-4-methylcoumarin (7H4MC) along a H-bonded water wire of three water molecules bridging the proton donor (OH) and the proton acceptor (C[double bond]O) groups (7H4MC.(H2O)3). The observed structural reorga...
Article
Full-text available
The binding mode of coumarin-3-carboxylic acid (HCCA) to La(III) is elucidated at experimental and theoretical level. The complexation ability of the deprotonated ligand (CCA−) to La(III) is studied using elemental analysis, DTA and TGA data as well as FTIR, 1H NMR and 13C NMR spectra. The experimental data suggest the complex formula La(CCA)2(NO3)...
Article
In the present paper we perform a detailed vibrational study of 3,3′-benzylidenebis(4-hydroxycoumarin) (phenyldicoumarol, PhDC) based on both experimental (IR and Raman) and calculated (DFT) vibrational spectra. To help the assignment of the PhDC vibrational modes, the vibrational spectrum of the monomeric building block, 4-hydroxycoumarin (4-HC),...
Article
Vibrational spectra of ortho-, meta- and para-pyridinomethylene substituted di(4-hydroxycoumarin) (o-, m-, p-PyDC, (PyDCs)) and their Ce(III), La(III) and Nd(III) complexes were studied by Raman and Fourier transform infrared (FT-IR) spectroscopies. Density functional theory (DFT) at B3LYP/6-31G(d) level was used to determine the geometrical and vi...
Article
Geometry optimization of ortho-, meta-, and para-pyridyl-substituted di(4-hydroxycoumarin) [di(4-HC)] was performed with the density functional theory (DFT) [B3LYP/6-31G(d)] method. Two asymmetrical intramolecular O bond H?O hydrogen bonds (HBs) stabilized the structures. The calculated single HB energies varied from -62.56 to -47.53 kJ mol-1 and p...
Article
The paper presents a detailed experimental and theoretical study of five metal complexes of glyoxilic acid oxime (gaoH2), Cu(gaoH)2(H2O)2 (1), Zn(gaoH)2(H2O)2 (2), Co(gaoH)2(H2O)2 (3), Ni(gaoH)2(H2O)2 (4) and [Cd(gaoH)2(H2O)2].H2O (5). The electronic and vibrational spectra were measured and discussed as to the most sensitive to the M-L binding ban...
Article
Density functional (BLYP, B3LYP and BHLYP) and highly correlated MP2 and CCSD(T) calculations have been performed to investigate conformers, energy barriers, intramolecular H-bond strength, gas-phase basicity and deprotonation energies of glyoxilic acid oxime (gao) and related ions in gas phase and in aqueous solution (SCRF-PCM method). BHLYP/6-311...
Article
TDDFT/B3LYP and RI-CC2 calculations with different basis sets have been performed for vertical and adiabatic excitations and emission properties of the lowest singlet states for the neutral (enol and keto), protonated and deprotonated forms of 7-hydroxy-4-methylcoumarin (7H4MC) in the gas phase and in solution. The effect of 7H4MC-solvent (water) i...
Article
Ab initio, DFT and spectroscopic studies of 3,3′-(o-pyridinomethylene)di-[4-hydroxycoumarin], 3,3′-(m-pyridinomethylene)di-[4-hydroxycoumarin] and 3,3′-(p-pyridinomethylene)di-[4-hydroxycoumarin] were performed. The molecular and electronic structures of the compounds were investigated using accurate HF and B3LYP/6-31G(d) calculations. Molecular qu...
Article
The coordination of Cu2+ by glyoxilic acid oxime (gao)--the oxime analogue of glycine amino acid--and its deprotonated (gao- and gao2-) species has been studied with different density functional methods. Single-point calculations have also been carried out at the single- and double- (triple) excitation coupled-cluster (CCSD(T)) level of theory. The...
Article
Theoretical and spectroscopic studies of 3,3'-benzylidenedi-4-hydroxycoumarin (bhc) have been performed. B3LYP/6-31G* calculations reproduced the experimental molecular structure of bhc and showed two O-H...O asymmetrical intramolecular hydrogen bonds with O...O distances 2.638 and 2.696 A. The calculated Fukui functions and Molecular Electrostatic...
Article
Cerium (III), lanthanum (III) and neodymium (III) complexes with 3,3'-benzylidenebis[4-hydroxycoumarin] were synthesized in view of their application as cytotoxic agents. The complexes were characterized by different physicochemical methods: elemental analysis, mass spectrometry, 1H NMR, 13C NMR and IR spectroscopy. The spectra of the complexes wer...
Article
Full-text available
Motivation. Substituted di-(4-hydroxycoumarin)s possess distinct biological properties. The activity of this class of compound is closely related to their stereochemistry. To reveal the specific character of the structure-activity relationship of di-(4-hydroxycoumarin) derivatives, their molecular and electronic structures have to be known in detai...
Article
Full-text available
The coordination ability of 3,3′‐benzylidenedi‐4‐hydroxycoumarin (H2bhc) has been proved in a complexation reaction with lanthanum(III) ion. The new lanthanum(III) complex of bhc was studied by elemental analyses, mass spectra, H, C NMR, and IR spectroscopy. The data obtained are in agreement with the metal:ligand ratio of 1:l, and the formula La(b...
Article
Density functional calculations with Becke's three parameter hybrid method using the correlation functional of Lee, Yang and Parr (B3LYP) were carried out for 3,3′-benzylidenebis(4-hydroxycoumarin) (phenyldicoumarol, PhDC), 3,3′-methylenebis(4-hydroxycoumarin) (dicoumarol, DC) and the parent compound, 4-hydroxycoumarin (4-HC). Different basis sets...
Article
Full-text available
Theoretical and spectroscopic (IR and Raman) study of different 7-hydroxy-4-methylcoumarin (mendiaxon) systems (mend−, mendNa, mendCu, mendH and mendH·2H2O) were performed at B3LYP/6-31G(d) and B3LYP/6-31++G(d,p) levels of theory. The geometric and electronic structures as well as the vibrational behavior of the systems studied were discussed: (1)...
Article
Vibrational study of new Pt(II) and Pd(II) complexes of functionalized nitrogen-containing tertiary phosphine oxides, namely ortho-, meta- and para-dimethylphosphinylmethyleneoxyaniline (o-, m- and p-dpmoa), (CH3)2P(O)CH2OC6H4NH2, have been presented. Geometry optimization of the ligands was performed at HF/6-31G* and B3LYP/6-31G* levels of the the...
Article
Vibrational study of the lowest energy monomer, three dimers and tetramer of glyoxilic acid oxime (GAO) has been performed at HF/6–31G∗, B3LYP/6–31G∗ and B3LYP/6–31++G∗∗ levels of the theory. OH⋯N and OH⋯O intermolecular hydrogen bondings in the cyclic tetramer have been evaluated from intermolecular distances, harmonic frequency shifts and hydro...
Article
DFT study of hydrogen-bonded dimers and tetramer of glyoxilic acid oxime (GAO) has been performed at B3LYP/6-31G* and B3LYP/6-31++G** levels of the theory. The N⋯HO and O⋯HO hydrogen bondings in the self-assembling structures studied have been estimated from intermolecular distances, enthalpy of stabilization, hydrogen-bonding energies and AIM el...
Article
The conformational stability of glyoxilic acid oxime (HOOC–CH–NOH) (GAO) and its anions has been studied by ab initio calculations at different levels of the theory, HF/6-311G∗∗, MP2/6-311G∗∗ and B3LYP/6-311G∗∗. Geometry optimization was performed for 16 conformations of GAO and five anions in Cs symmetry. The interconversion pathways for the four...
Article
Infrared spectra of N,N′,N″-triphenylguanidine (PhNH)2CNPh (Ph3G) and its imine nitrogen coordinated Pd(II) complexes (trans-Pd(Ph3G)2Cl2 and [Pd(Ph3G)4](ClO4)2) have been studied in the 4000–150cm−1 frequency range. Complete equilibrium geometry of the Ph3G has been determined by ab initio calculations employing two different levels of the theory...
Article
Full-text available
The conformational behaviour of a series of ring substituted (ortho-Cl, F and meta or para OH) Pt(II) complexes of general formula [(1,2-hydroxyphenyl)ethylenediamine]PtL2 [L ˭ Cl, 1] has been studied by molecular mechanics (MM) methods. Preferred orientations of the phenyl rings, which are important for the complexes′ biological activity, were obt...
Article
New platinum(II) and palladium(II) complexes of glyoxilic acid oxime (gao) have been prepared and characterised by infrared (4000-150 cm(-1)) and Raman (4000-200 cm(-1)) spectra. The gao acts as bidentate ligand bonding through the oxime nitrogen and carboxyl oxygen atoms to form neutral bis-chelate square-planar complexes. The lowest energy confor...
Article
Infrared and Raman spectra of 1,1-(methylphosphinylidene) bis(methanamine) [mpbm, (CH3)PO(CH2NH2)2] and its N,N′-coordinated Pt(II) and Pd(II) have been studied in the 4000–200 cm−1 frequency range. Ab initio calculations have been carried out for different conformations of the mpbm at HF/6-31G* level of the theory from which structural parameters,...
Article
The synthesis and spectroscopic properties of novel platinum (II) halide complexes with (4-pyridyloxymethylene)dimethylphosphine oxide (p-tpo) and (3-pyridyloxymethylene)dimethylphosphine oxide (m-tpo) are reported. The vibrational (IR and Raman) and physical data are in agreement with suggested stoicheiometry ML2Cl2 (L=p-tpo and m-tpo) and cis-squ...
Article
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A series of Pt(ll) complexes with antitumor properties: [1,2-bis(2,6-dichloro-4-hydroxyphenyl)ethylenediamine]PtL2 (meso-1-PtL2) and [erythro-1-(2,6-dichloro-4-hydroxyphenyl)-2-(2-halo-4-hydroxyphenyl)ethylenediamine]PtL2, [2L=2Cl−,2I−,SO42−; halo = F (erythro-8-PtL2),halo = Cl (erythro-9-PtL2)] has been modelled by molecular mechanics (MM). The MM...
Article
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The influence of the type and the positions of the ring substituents on the conformational energies and thermodynamic stabilities of a series of Pt(II) complexes of the general formula [1,2-bis(hydroxyphenyl)ethylenediamine]PtL 2(L 2=2Cl–, 2I–, SO 4 2– ) has been studied by molecular mechanics. The calculations were carried out for the ligand confo...
Article
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The conformational behaviour of H3CP(O)(CH2NH2)(2) (mpbm) and its N,N'-coordinated Pt(II) chelate chloro complex [Pt(mpbm)Cl-2] has been studied by the Molecular Mechanics (MM) method. The calculation results for the complex have been compared with X-ray diffraction data. In the preferred mpbm conformations the C-N bonds were found to occupy trans,...
Article
The molecular structures of isolated M(Et2dtc)2 (M is ZnII, CdII, HgII, PbII; Et2dtc is (C2H5)2NC(S)S−) have been examined by the PM3 and MMP2 methods. The compounds have a compressed tetrahedral (different from the solid state for Zn, Cd, Hg) or pyramidal helical (the same as in the solid state for Pb) MS4 group. These structures are attributed to...
Article
IR and Raman spectra of Pt(dapo)(2)Cl-2 and Pd(dapo)(2)Cl-2 (dapo = dimethyl(aminomethyl)phosphine oxide) have been measured in the 200-4000 cm(-1) frequency range. Both the IR and Raman spectra show that dimethyl(aminomethyl)phosphine oxide ligands are monodentate coordinate. The results from the normal coordinate analysis calculations confirm the...
Article
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cis-Diamminedichloroplatinum(II) (cisplatin) and its substituted ethylenediamine derivativescis-PtCl2(R 2en) (en=ethylenediamine,R=H,Ph,2-,3-, and 4-PhOH) have been investigated with respect to the possible structures of the hypothetical Transition State Complexes (TSC) of the hydrolytic SN2 reaction in which one Cl is replaced by H2O.TSCs withtrig...
Article
Full-text available
cis-Diamminedichloroplatinum(II) (cisplatin) and its substituted ethylenediamine derivatives cis-PtCl2(R2en) (en = ethylenediamine, R = H, Ph, 2-, 3-, and 4-PhOH) have been investigated with respect to the possible structures of the hypothetical Transition State Complexes (TSC) of the hydrolytic SN2 reaction in which one Cl is replaced by H2O. TSCs...
Article
Room-temperature infrared (IR) and Raman and low-temperature (100 and 77 K) IR spectra of R2MCl4 have been recorded in the 4000–50 cm-1 frequency range. The metal ions Zn(II), Ni(II) and Cu(II) form a series of increasing ionic radius, while the counter ions [Bu4N]+, [Et4N]+, Rb+ and Cs+ reflect the order of decreasing bulkiness. According to the I...
Article
Cisplatin and its substituted ethylenediamine derivatives, cis-PtCl2(R2en) (en=ethylenediamine, R=H, Ph (phenyl), 2-, 3- and 4-PhOH) have been studied with respect to the first step of their hydrolysis reaction. The geometry of the reactants and products was determined by molecular mechanics (MM). The MM optimized structures were used to calculate...