Wiktor Zierkiewicz

• Professor
• Professor (Full) at Wrocław University of Science and Technology

There is a great deal of strain within the propellane and pyramidane hydrocarbon molecules. Quantum chemical calculations evaluate how this strain affects the ability of the bridgehead C atom to act as an electron donor in hydrogen, halogen, chalcogen, pnicogen, and tetrel bonds, despite the absence of a formal C lone pair or C 00000000 00000000 00...

The halonium cations are important entities as they can be responsible for maintaining transition states during the organocatalysis. The distribution of the electrostatic potential on the crystal structures and theoretical...

Certain crystals contain unusually short contacts between Au(III) species, sometimes interpreted as unsupported aurophilic interactions. Calculations at various levels of theory, including CCSD(T)/CBS, demonstrate the potentials between anions containing these...

The interaction between two square palladium (II) dianions PdX4²⁻ (X=Cl, Br) is evaluated by crystal study and analyzed by quantum chemical means. The arrangement within the crystal between each pair of PdX4²⁻ neighbors is suggestive of a Pd⋅⋅⋅X noncovalent bond, which is verified by a battery of computational protocols. While the potential between...

The starting point for this work was a set of crystal structures containing the motif of interaction between methyl groups in homodimers. Two structures were selected for which QTAIM, NCI and NBO analyses suggested an attractive interaction. However, the calculated interaction energy was negative for only one of these systems. The ability of methyl...

Halonium cations can interact through a halogen bond with individual noble gas atoms. These bonds can vary widely in strength from 1 to 25 kcal/mol. Quantum chemical analyses consider X...

This study explores the intricate coordination chemistry of sodium aminophenolate species and their significant role in the depolymerization of polylactide (PLA), offering novel insights into catalytic degradation processes. By examining...

The “wolfium bond” term has been recently introduced to describe the noncovalent attraction between an atom of group 6 and a nucleophile via a σ-hole binding site. Crystal structures commonly...

Quantum calculations provide a systematic assessment of the ability of Group 10 transition metals M = Pd and Pt to act as an electron donor within the context of pnicogen, chalcogen, and halogen bonds. These M atoms are coordinated in a square planar geometry, attached to two N atoms of a modified phenanthrene unit, as well as two ligand atoms Cl,...

In this article, we explore theoretical validations of experimental findings pertaining to the classical corner-capping reactions of a commercially available heptaisobutyltrisilanol cage to mono-substituted phenylhepta(isobutyl)-POSS cages. Additionally, the process of opening a fully condensed cage is tracked to assess the possibility of isolating...

The set of TX3-TrX2 (T = C, Si, Ge; Tr = B, Al, Ga; X = F, Cl, Br) molecules offers a rather unique opportunity to study both σ-hole and π-hole dimerization on the tetrel and triel ends, respectively. According to the molecular electrostatic potential (MEP) distribution, the π-hole extrema (acidic sites) were more intense than their σ-hole counterp...

The encapsulation of a set of small molecules, H2, CO, CO2, SO2, and SO3, by a circular C18 ring is investigated by quantum calculations. These ligands lie near the center of the ring but, with the exception of H2, are disposed roughly perpendicular to the ring plane. Their binding energies with the C18 vary from 1.5 kcal/mol for H2 up to 5.7 kcal/...

The halogen bond formed by a series of Lewis acids TF3X (T = C, Si, Ge, Sn, Pb; X = Cl, Br, I) with NH3 is studied by quantum chemical calculations. The interaction energy is closely mimicked by the depth of the σ-hole on the X atom as well as the full electrostatic energy. There is a first trend by which the hole is deepened if the T atom to which...

The nature of intra- and intermolecular non-covalent interactions was studied in four naphthalene derivatives commonly referred to as “proton sponges”. Special attention was paid to an intramolecular hydrogen bond present in the protonated form of the compounds. The unsubstituted “proton sponge” served as a reference structure to study the substitu...

The challenge for the future of plastics is closed-loop plastic recycling and polymer waste degradation. The exploration of the structural nuances of the sodium compounds presented in this paper shows how to design “tools for cutting polymer chains”.

It is postulated that the overexpression of Carbonic Anhydrase isozyme IX in some cancers contributes to the acidification of the extracellular matrix. It was proved that this promotes the growth and metastasis of the tumor. These observations have made Carbonic Anhydrase IX an attractive drug target. In the light of the findings and importance of...

The possibility that two Lewis bases can share a single halogen atom within the context of a bifurcated halogen bond (XB) is explored first by a detailed examination of the CSD. Of the more than 22,000 geometries that fit the definition of an XB (with X = Cl, Br, I), less than 2% are bifurcated. There is a heavy weighting of I in such bifurcated ar...

Bonding within the AsF3 crystal is analyzed via quantum chemical methods so as to identify and quantify the pnicogen bonds that are present. The structure of a finite crystal segment containing nine molecules is compared with that of a fully optimized cluster of the same size. The geometries are qualitatively different, with a much larger binding e...

An oxo-centred, carboxylate bridged trinuclear iron(III) coordination cluster, [Fe3O(2-furoate)6(H2O)1.8(NCS)1.2].H2O (1) was prepared by the reaction of FeCl2·4H2O with 2- Furoic acid, and KSCN in mixed solvents (CH3CN: CH2Cl2). The structure of the compound was identified by FTIR, elemental analysis and Single X-ray Crystallography. The trinuclea...

The crystal structure of a newly synthesized compound, [PbL(Ac)]2, (where L=2 (amino(pyrazin‐2‐yl) methylene) hydrazinecarbothioamide, Ac=acetate anion) exhibits a close contact between pairs of Pb atoms, suggesting a ditetrel bond, in addition to two Pb⋅⋅⋅O tetrel bonds, and two C−H⋅⋅⋅O H‐bonds. The presence of this ditetrel bond as an attractive...

The PnF2 (Pn=P,As,Sb,Bi) on a naphthalene scaffold can engage in an internal pnicogen Pn⋅⋅⋅N bond (PnB) with an NH2 group placed close to it on the adjoining ring. An approaching neutral NH3 molecule can engage in a second PnB with the central Pn, which tends to weaken the intramolecular bond. The presence of the latter in turn weakens the intermol...

[PdCl4]²⁻ dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy. The placement of neutral ligands in their vicinity reduces the repulsion, but the interaction remains highl...

Inspection of the arrangement of tetrachloridopalladate(II) centers in a crystalline solid places the Cl of one [PdCl4]2- directly above the Pd center of its neighbor. A survey of the CSD provides 22 more examples of such MX42-⋯MX42- complexes, with M being a Group 10 metal and X = Cl, Br, or I. Quantum calculations attribute this arrangement to a...

The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in the 100–4000 cm⁻¹ range. The assignment of the observed bands to the respective normal modes was propo...

The ability of two anions to interact with one another is tested in the context of pairs of TrX4- homodimers, where Tr represents any of the triel atoms B, Al, Ga, In, or Tl, and X refers to a halogen substituent F, Cl, or Br. None of these pairs engage in a stable complex in the gas phase, but the situation reverses in water where the two monomers...

Molecules of the type XYT = Ch (T = C, Si, Ge; Ch = S, Se; X,Y = H, CH3, Cl, Br, I) contain a σ-hole along the T = Ch bond extension. This hole can engage with the N lone pair of NCH and NCCH3 so as to form a chalcogen bond. In the case of T = C, these bonds are rather weak, less than 3 kcal/mol, and are slightly weakened in acetone or water. They...

The possibility that MX3- anions can interact with one another is assessed via ab initio calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions can engage in two different dimer types. In the bridged configuration, two X atoms engage with two M atoms in a rhomboid structure with four equal M-X bond lengths. The...

The functionalized cage-like silsesquioxanes (POSSs) have enticed scientific community's continuous interest. In this work, we try to supplement empirical expertises and answer questions concerning the coordination modes of copper(II) cation in the POSS-1 ligand neighborhood through the DFT calculations. It is postulated that ethanol solvent molecu...

Crystal structures document the ability of a TF3 group (T=Si, Ge, Sn, Pb) situated on a naphthalene system to engage in an intramolecular tetrel bond (TB) with an amino group on the adjoining ring. Ab initio calculations evaluate the strength of this bond and evaluate whether it can influence the ability of the T atom to engage in a second, intermo...

Ab initio calculations are applied to the question as to whether a AeX5⁻ anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F⁻, Cl⁻, or CN⁻. The latter approaches the central Ae atom from above the molecular plane, along its C5 axis. While the electrostatic repulsion between the two anions prevents their association in the gas p...

Planar (HgCl3)⁻ anions are stacked fairly closely together in a slipped parallel arrangement within several crystal structures. Quantum chemical analysis shows evidence of strong noncovalent spodium bonds between the Hg π‐hole of one unit and the Cl atom of an adjacent unit. Anion⋅⋅⋅anion spodium bonds work in tandem with crystal packing forces.

Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has been documented in many fields of modern chemistry. The current review gathers and digests recent result...

The ability of a TrCl4⁻ anion (Tr=Al, Ga, In, Tl) to engage in a triel bond with both a neutral NH3 and CN⁻ anion is assessed by ab initio quantum calculations in both the gas phase and in aqueous medium. Despite the absence of a positive σ or π-hole on the Lewis acid, strong triel bonds can be formed with either base. The complexation involves an...

The structure of the 5,6-dichloro-2,1,3-benzoselenadiazole homodimer, obtained by adding the ligand, 4,5-dichloro-o-phenylenediamine, to the methanolic solution of SeCl4, was determined by X-ray crystallography, augmented by Fourier transform infrared, Raman, and NMR spectroscopy. The binding motif involves a pair of Se···N chalcogen bonds, with a...

Reaction of FeCl2·4H2O, NaN3 and N,N′-bis(2-hydroxyethyl)-ethylenediamine (heenH2) in a CH3CN/CH2Cl2 solution resulted in a dinuclear complex, [Fe2III(heen)2(N3)2] (1). Structural analysis indicates that 1 is a centrosymmetric molecule, and two Fe(III) are bridged by two heen2− ligands. The theoretical study of 1 was carried out to assess the struc...

The pairing of TFH3 with a TH2CH3⁻ anion, where T represents tetrel atoms C, Si, Ge, Sn, Pb, results in a strong direct interaction between the two T atoms. The interaction energy is sensitive to the nature of the two T atoms but can be as large as 90 kcal/mol. The noncovalent bond strength rises quickly as the basic T atom of the anion becomes sma...

The complexation process between anionic ZCl4- (Z = P, As, Sb) and neutral NCH and pyridine, as well as the CN- anion, are studied in both the gas phase and aqueous solution by high-level ab initio calculations. Despite the absence of a positively charged σ-hole on ZCl4-, a pnicogen bond holds all of these complexes together. The dimerization induc...

High‐level ab initio calculations show that the MCl3⁻ anions comprising Group 2B M atoms Zn, Cd, and Hg form a stable complex with the CN⁻ anion, despite the like charge of the two ions. The complexation occurs despite a negative π‐hole region above the M atom of MCl3⁻. The dimerization distorts the planar geometry of MCl3⁻ into a pyramidal shape w...

Six phosphanegold(I)-dithiocarbamate complexes (1–6) of general formula [Au(L)(S2CNR2)] (where L = 2-(di-isopropylphosphanyl)-1-aminoethane (AEP) and 3-(di-isopropylphosphanyl)-1-aminopropane (APP), and R = methyl, ethyl, benzyl) were prepared by the reactions of equimolar amounts of (CH3)2S–AuCl, phosphanes and dithiocarbamates (S2CNR2) in dichlor...

The ability of the central M atom of the MCl3⁻ anion, with M=Be, Mg, Ca, Sr, Ba, to engage in a noncovalent bond with an approaching nucleophile is gauged by ab initio methods. The N atom of pyridine forms a M⋅⋅⋅N bond with an interaction energy between 12 and 21 kcal mol⁻¹, even though the π‐hole above the M atom is not necessarily positive in sig...

A central ZF3 molecule (Z=P, As, Sb, Bi) is allowed to interact with a number of nucleophiles exemplified by NCH, NH3, and NC- anion. The Z⋯N pnicogen bond (ZB) to a single base grows stronger for heavier Z atom: P < A < Sb < Bi, and follows the NCH < NH3 < NC- order for the three bases. The maximum number of ZBs depends on both the nature of the b...

A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC⁻) nucleophile is assessed by ab initio calculations. As a competitor, an NH2 group is placed on the neighboring Cα, from which point it forms an intramolecular TrB with the TrF2 g...

Research on σ-hole interactions that include halogen, chalcogen, pnicogen, and tetrel bonding has been accelerating in recent years. These cousins of the H-bond have many similar properties, including geometric preferences and energetics. Most of the work to date has focused on neutral complexes, with less known about these bonds to anions. This re...

A complex, Ni(C6H15NO3)2]·2C7H5O2 (1) has been synthesized from the reaction of nickel salt with triethanolamine (TEA) and benzoate in MeOH and characterized by FTIR, elemental analysis and single crystal X-ray diffraction. The complex exhibits moderate cytotoxicity against bovine erythrocytes (15%). Furthermore, high bacterial biofilm inhibition (...

Diatomic anions CN–, NO–, and OH– are surrounded by 2, 3, and 4 ligand molecules drawn from the HF, HCl, XF, YF2, ZF3, TF4, and TrF3 set wherein X = Cl, Br, Y = S, Se, Z = P, As, T = Si, Ge, and Tr = Al, Ga. In the case of two ligands, both interact with the N of NO– and the O of OH–, but one approaches either end of CN–. Unlike the H and halogen b...

Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model of the peptide linkage was used as the base. These noncovalent bonds were compared by computational means...

The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y=S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries. The cis structure places the two ligands adjacent to one another in a pseudo-octahedral geometry, held there by a pair of σ-hole...

A nickel(II) coordination polymer of succinic acid (1,4-butanedioic acid, H2succ), [Ni(succ)(H2O)4]n (1), was prepared and characterized in depth using IR and Raman spectroscopic methods and theoretical (DFT) calculations. The magnetic properties of 1 were investigated to explain the magneto-structural correlation. The experimental vibrational spec...

Crystal structures retrieved from the CSD have been used to evaluate conformational preferences of N-containing bisphosphonic acids and related H n L ⁽⁴⁻ⁿ⁾⁻ (n = 0-4) anions within their metal complexes and salts....

(MY)6 clusters, with M = Zn and Cd and Y = O, S, Se, form double-layer drum-like structures containing M–Y covalent bonds. The positive regions near the M atoms attract the N atom of both NH3 and NMe3 so as to form a noncovalent M···N bond. This bond is quite strong, with interaction energies exceeding 35 kcal/mol. The bond strength diminishes with...

When bound to a pair of F atoms and a phenyl ring, a pyramidal pnicogen (Z) atom can form a pnicogen bond wherein an NH3 base lies opposite one F atom. In addition to this σ-hole complex, the ZF2C6H5 molecule can distort in such a way that the NH3 approaches on the opposite side to the lone pair on Z, where there is a so-called π-hole. The interact...

Four H-binding HCl and HF molecules position themselves at the vertices of a tetrahedron when surrounding a central Cl ⁻ . Halogen bonding BrF and ClF form a slightly distorted tetrahedron, a tendency that is amplified for ClCN which forms a trigonal pyramid. Chalcogen bonding SF 2 , SeF 2 , SeFMe, and SeCSe occupy one hemisphere of the central ion...

One of several tetrel (T) atoms was covalently attached to three F atoms and a substituted phenyl ring. A NH3 base can form a tetrel bond with TF3C6H2R3 (T = Si, Ge, Sn, Pb; R = H, F, CH3) in a position opposite either an F atom or the ring. The σ-hole opposite the highly electron-withdrawing F (T-F) is more intense than that opposite the ring (T-C...

A Nickel(II) complex, catena-poly[bis(N-methylthiourea)bis(thiocyanato-κN)nickel(II)], [Ni(Metu) 2 (NCS) 2 ] n (1) was prepared and its structure was determined by single crystal X-ray analysis. In 1, the nickel(II) ion is bound to four sulfur atoms of bridging Metu ligands and two nitrogen atoms of thiocyanate adopting a distorted octahedral envir...

In order to accommodate the approach of two NCH bases, a tetrahedral TF4 molecule (T=Si, Ge, Sn, Pb) distorts into an octahedral structure in which the two bases can be situated either cis or trans to one another. The square planar geometry of TF4, associated with the trans arrangement of the bases, is higher in energy than its see‐saw structure th...

Complex of formula [Cu(L−Arg)(phen)Cl]Cl·2H 2 O (1) was synthesized in crystalline form (triclinic crystal system, P1 (No. 1) space group with a = 9.376(1) Å, b = 10.415(1) Å, c = 12.209(2) Å and Z = 2). The relations between the crystal structure, DFT calculations, spectroscopic properties (FT−IR, FT−Raman, NIR−Vis−UV, EPR) as well as the paramete...

When an N-base approaches the tetrel atom of TF4 (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid. The base can situate itself at either an axial or equatorial position, leading to two different equilibrium geometries. The interaction energies are considerably larger for the equatorial...

Complexes between TrR₃ (Tr = B, Al, Ga; R = H, F, Cl, Br, CH₃) molecules and pyrazine have been characterized at the MP2 and CCSD(T) levels of theory. The adducts can be grouped according to the type of molecular arrangement. The first situation places the Tr atom in the plane of the pyrazine ring and contains a triel bond to the N lone pair. For t...

The most stable geometries of the coinage metal (or regium) atom (Cu, Ag, Au) clusters Mn for n up to 6 are all planar, and adopt the lowest possible spin multiplicity. Clusters with even numbers of M atoms are thus singlets, while those with odd n are open-shell doublets. Examination of the molecular electrostatic potential (MEP) of each cluster p...

Crystal structure study of a copper(II) complex of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2-Ag(CN)2-Cu(Dach)2][Ag(CN)2]3 (1) reveals the presence of unsupported Ag⋯Ag⋯Ag interactions with the interatomic Ag⋯Ag distance of 3.230 Å. Detailed HF, MP2 and BLYP-D3 theoretical investigations of [Ag(CN)2⁻]3 trimer, together with AIM, NCI and EDA anal...

The σ-hole tetrel bonds formed by a tetravalent molecule are compared with those involving a π-hole above the tetrel atom in a trivalent bonding situation. The former are modeled by TH4, TH3F, and TH2F2 (T = Si, Ge, Sn) and the latter by TH2=CH2, THF=CH2, and TF2=CH2, all paired with NH3 as Lewis base. The latter π-bonded complexes are considerably...

Two novel, sterically hindered platinum(II) complexes Pt(Oro)(NH3)(2-pic), 1, and Pt(5-FOro)(NH3)(2-pic), 2, were synthesized by connecting the cis-[Pt(NH3)(2-picoline)]²⁺ fragment of picoplatin (new anticancer agent, being currently under clinical trials) with the chelating orotate or 5-fluoroorotate bioactive ligands. The complexes were character...

A zinc(II)-cyanide complex of cis-1,2-diaminocyclohexane (Dach) containing two dinuclear units, [Zn2(Dach)4(CN)][Zn2(CN)7]·2CH3OH (1) was prepared and characterized by IR and NMR spectroscopy as well as by single crystal X-ray crystallography. Complex 1 is composed of two dinuclear ionic units, cationic [Zn2(Dach)4(CN)]³⁺ and anionic [Zn2(CN)7]³⁻ a...

A series of TF4 and ZF5 molecules (T=Si, Ge, Sn and Z=P, As, Sb) were allowed to engage in tetrel and pnicogen bonds, respectively, with NH3, pyrazine, and HCN. The interaction energies are quite large, approaching 50 kcal/mol in some cases. The formation of each complex is accompanied by substantial geometrical deformation of the Lewis acid to acc...

The interaction between KrOF2 or XeOF2 and the 1,2, 1,3, and 1,4 diazines is characterized chiefly by a Kr/Xe···N aerogen bond, as deduced from ab initio calculations. The most stable dimers take advantage of the σ-hole on the aerogen atom, wherein the two molecules lie in the same plane. The interaction is quite strong, as much as 18 kcal mol⁻¹. A...

This paper presents a study of pnictogen bonding in a series of pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes. The whole series was studied computationally. Moreover, the pyrazine complexes with PCl5 and SbCl5 were prepared and characterized experimentally. It was found that the Pn-N distances are only slightly elongated when compared...

Carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine) have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. All possible conformers of these complexes have been found. In the chalcogen bonded complexes, the CCSD(T)/cc-pvtz calculated interaction energies (ΔE) range between −0.89 and −2.19 kcal mol⁻¹....

The halogen-bonded complexes between F3CCl and ammonia and their methylated and chlorinated derivatives are investigated by ab initio CCSD(T) and density functional BLYP-D3 methods. The interaction energies (ΔE) calculated at the CCSD(T)/cc-pVTZ level range between – 0.90 and – 2.57 kcal mol−1. In all the complexes studied, the AIM analysis has rev...

Palladium(II) cyanide complexes of thioamides (or thiones) having the general formula PdL2(CN)2, where L = Thiourea (Tu), Methylthiourea (Metu), N,N′-Dimethylthiourea (Dmtu), Tetramethylthiourea (Tmtu), 2-Mercaptopyridine (Mpy) and 2-Mercaptopyrimidine (Mpm) were prepared by reacting K2[PdCl4] with potassium cyanide and thioamides in the molar rati...

A gold(I)-carbene complex, [Au(IPr)(Seu)]PF6 (1), where Seu = Selenourea and IPr = 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene, was prepared using [Au(IPr)Cl] and characterized by elemental analysis, IR, and NMR (¹H, ¹³C, ⁷⁷Se) methods. The crystal structure of 1 was determined by single-crystal X-ray diffraction analysis, which shows that the...

The title compound, [Cu3(Imz-H)4(Imz)2(N3)4]n (1) (Imz-H = imidazole) was prepared by the reaction of CuCl2·2H2O with imidazole and sodium azide, and its structure was determined by X-ray crystallography. The crystal structure shows that the complex exists in the form of a two dimensional polymer consisting of dimeric [Cu(Imz-H)(Imz)0.5(N3)1.5]2 an...

The interactions between NH3, its methylated and chlorinated derivatives and CS2 are investigated by ab initio CCSD(T) and density functional BLYP-D3 methods. The CCSD(T)/aug-cc-pVTZ calculated interaction energies of complexes characterized by the S···N chalcogen bonds range between −1.71 and −2.78 kcal mol−1. The S···N bonds are studied by atoms...

A copper(II) complex, [Cu(Dach)2(H2O)]Cl2 (1) (Dach = cis-1,2-Diaminocyclohexane) has been prepared and characterized by IR spectroscopy and X-ray crystallography. The crystal structure of complex 1 is ionic consisting of [Cu(Dach)2(H2O)]²⁺ cation and two chloride counter ions. The copper atom in the complex ion assumes a distorted square pyramidal...

A zinc(II) complex of cis-1,2-diaminocyclohexane (Dach), [Zn(Dach)2][ZnCl4] (1), was prepared and its structure was determined by X-ray crystallography. Theoretical (density functional theory) studies were performed for the two model compounds, [Zn(Dach)2][ZnCl4] (1) and {[Zn(Dach)2][ZnCl4]}3 (13). The structure of complex 1 is composed of [Zn(Dach...

Zinc(II) complexes of diamines, cis-1,2-diaminocyclohexane (Dach) and N,N,N,N-tetramethylethylenediamine (Tmen), [Zn(Dach)(NCS)2] (1) and [Zn(Tmen)(NCS)2] (2) have been prepared and characterized by elemental analysis, IR, ¹H & ¹³C NMR spectroscopy. The crystal structure of [Zn(Dach)(NCS)2] (1) was determined by X-ray crystallography. In 1, the Zn(...

The chalcogen bonds formed between carbonyl bases (H2C=O and CH3- and Cl-derivatives) and carbon disulfide have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. The CCSD(T)/CBS calculated interaction energies between these molecules are moderate, ranging from −1.45 to −2.29 kcal mol−1. The charge transfer occurs from the ca...

We synthesized a l-arginine containing Zn2+ complex and oxalate ions. {[Zn2(l-Arg)2(ox)2]·8H2O}n (1) (l-Arg =l-arginine, ox = oxalate) crystallize in the monoclinic space group P21 with a = 8.979(2), b = 9.840(2) (Å), c = 18.509(3) (Å), β = 95.58(3) (Å), V = 1627.6(6) Å3, and Z = 2. The zinc centers are six-coordinate via one l-arginine zwitterion...

This paper presents the synthesis, X-ray studies, spectroscopic characterization and variable temperature magnetic investigations and DFT calculation of four novel thiocyanato Cu(ii) compounds [Cu(mpz)2(NCS)2]n·nH2O (1), {[Cu2(dmpz)4(NCS)4][Cu(dmpz)(NCS)2]}n·2nMeOH (2) [(bdmpzm)CuII(SCN)2(μ1,3-SCN)CuI(bdmpzm)]n (3) and [Cu(bpzpy)(NCS)2] (4). Three...

The structures and intermolecular interactions in the halogen bonded complexes of six carbonyl bases with chlorotrifluoromethane have been studied by ab initio MP2 and CCSD(T) as well as density functional methods: B3LYP, B3LYP-D3 and wB97XD. The CCSD(T)/aug-cc-pVTZ calculated interaction energies of these complexes range between −1.22 and −2.62 kc...

ABSTRACT The 1D-coordination polymer {[Ni(L-Tyr)2(µ-4,4’-bpy)]∙4H2O}n (1) (L-Tyr = L-tyrosine, 4,4’-bpy = 4,4’-bipyridne) composes L-Tyrosinate anions chelated the nickel(II) centres via N amino and O carboxylate atoms, whereas the apices of the elongated octahedral coordination sphere are occupied by the N atoms of the 4,4’-bipyridine. Its molecul...

A novel 1D polymeric copper(II) complex, with L-arginine and a linear bridged 4,4’-bipyridine of a formula {[Cu(L-Arg)2(-4,4’-bpy)]Cl2∙3H2O}͚ (where L-Arg = L-argininie, 4,4’-bpy = 4,4’-bipyridine) was synthesized and its crystal structure and spectroscopic properties were characterized by X-ray diffraction and FT-IR, Raman, electron paramagnetic...

We have synthesized and structurally characterized a new doubly chloro bridged dimeric copper(II) complex, [Cu2(µ-Cl)2(HL)2Cl2] (1) based on a Schiff base ligand, 5-[(Pyridin-2-ylmethylene)-amino]-pentan-1-ol). Single crystal X-ray diffraction study shows presence of dinuclear copper(II) centres in square pyramidal geometry linked by obtuse double...

The halogen bonded complexes between six carbonyl bases and molecular chlorine are investigated theoretically. The interaction energies calculated at the CCSD(T)/aug-cc-pVTZ level range between -1.61 and -3.50 kcal mol(-1) . These energies are related to the ionization potential, proton affinity, and also to the most negative values (Vs,min ) on th...

The compound {[Zn(l-Tyr)2(μ-4,4′-bpy)]·4H2O}n (1) crystallizes in the centrosymmetric space group P21 of the monoclinic system with cell parameters a = 9.6022(2) Å, b = 13.5031(3) Å, c = 11.6648(3) Å and β = 99.493(2)°, with Z = 2. The elongated octahedral coordination sphere around the Zn(II) ion is created by two trans-chelated l-tyrosinate anion...

Picoplatin, cis-[PtCl2(NH3)(2-picoline)], is a new promising anticancer agent undergoing clinical trials, which reveals high efficacy against many tumors and greatly reduced toxicity, in comparison to cisplatin. In this work, we present for the first time the Fourier-transform Raman and infrared spectra of picoplatin, in the region 3500-50 cm-1. Th...