Theory of molecular structure and chemical bonding

Ryzhkov M.V., Delley B. Geometrical structure and stability of MonSim nanoparticles .........................213

Liao N., Xue W., Yang P., Zhang M. Tensile deformation induced structural rearrangement in amorphous silicon nitride .........................219

May A., Ouddai N. Topological analysis of the bonding in [Ru5(µ4-C2)L(CO)13] and [Ru4(µ4-C2)L(CO)10] complexes (L=(µ-SMe)(µ-PPh2)2) .........................224

Voit E.I., Davidovich R.L. Quantum chemical investigation of lead(II) thiocomplexes with mono- and bidentate ligands .........................231

Beregovaya I.V., Shchegoleva L.N. Potential energy surface and proton hyperfine coupling constants of the cyclopentane radical cation .........................242

Vashchenko A.V., Kuznetsova S.Yu., Somina L.A. Quantum chemical estimation of the macrocyclization of 1,4-diithin .........................249

Özdemir N., Dayan O., Dinçer M., Çetinkaya B.Copper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis(O-methyloxime): a theoretical investigation .........................253

Zhang H.M., Wu S.Y., Zhang Z.H., Xu P. Investigations on the local structure and spin hamiltonian parameters for the orthorhombic Cu2+ center in Ca(OD)2 .........................262

Dashtbozorgi Z., Golmohammadi H. Prediction of the gas to water partition coefficient of some organic compounds using theoretically derived molecular descriptors .........................268

Study of the structure of molecules by physical methods

Pavlyuchko A.I., Vasiliev Ye.V., Gribov L.A. On the accuracy of ab initio calculations of absolute band intensities in the IR spectra of molecules .........................278

Bureiko S.F., Kucherov S.Yu. Structure of adducts of the molecular interaction of dimethylpyrazole and diphenylformamidine with hydrogen halides in solution .........................285

Kavun V.Ya., Ryabov A.I., Telin I.A., Podgorbunskii A.B., Sinebryukhov S.L., Gnedenkov S.V., Goncharuk V.K. NMR and impedance spectroscopy data on the ionic mobility and conductivity in PbSnF4 doped with alkalie metal fluoride .........................292

Bryleva M.A., Kravtsova A.N., Shcherbakov I.N., Popov L.D., Kogan V.A., Tupolova Yu.P., Levchenkov S.I., Zubavichus Y.V., Trigub A.L., Soldatov A.V. X-ray absorption spectroscopy and magnetochemistry analysis of a local atomic structure of Cu(II) complexes with diacetyl mono¬oxime 1'-phthalazinylhydrazone .........................297

Bukvetskii B.V., Sedakova T.V., Mirochnik A.G. Crystal structure, luminescence and thermochromic properties of bis-1,10-phenanthrolinium hexabromotellurate(IV) dihydrate .........................307

Structure of liquids and solutions

Ustinov A.N., Afanas'ev V.N. Temperature independence of the solvation numbers of electrolytes determined by adiabatic compression up to the complete solvation limit .........................314

Korolev V.P. Dehydration of glycine in mixed solvents .........................324

Crystal chemistry

Gongorova L.I., Bazarov B.G., Chimitova O.D., Klevtsova R.F., Glinskaya L.A., Bazarova J.G., Anshts A.G., Vereshchagina T.A. Crystal structure of new triple molybdate Rb5CeZr(MoO4)6 .........................330

Hajlaoui F., NaÏli H., Yahyaoui S., Mhiri T., Bataille T. Crystal structures of two enantiomorphous 2-ethylpiperazinediium hexaaquacopper sulfates [(R or S)-C5H14N2][Cu(H2O)6](SO4)2 .........................335

Emel'yanov V.A., Baidina I.A., Gromilov S.A. Crystal structure of nitrosylruthenium(II) trichlorocomplex Na[RuNOCl3(H2O)OH]·2H2O .........................342

Kim J.K., Yoo H. Structure of tridentate 2,6-bis(imino)pyridyl ruthenium(II) complexes 2,3,6-trimethyl benzenamine ligand .........................348

Chitra R., Roussel P., Capet F., Abraham G.J., Choudhury R.R. Molecular interactions in 2-aminopyridinium malonate .........................354

Mironova E.V., Dzurkevich M.S., Lodochnikova O.A., Krivolapov В.И., Litvinov I.A., Plemenkov V.V. Molecular and crystal structure of 2,3-dimethyl-5-(2'-methylprop-1'-enyl)-6-(morpholyl-4'-carbonyl)-cyclohex-3-ene-1-carboxylic acid .........................360

Structure of biologically active systems

Afon'kina E.S., Pal'ko N.N., Toreeva N.A., Potemkin V.A., Grishina M.A. Effect of the structural characteristics of dihydropholate reductase inhibitors on their metabolic activity .........................364

Brief communications

Semenov S.G., Solov'eva A.G. Quantum chemical investigation of tricyclooctanes and related compounds .........................372

Ghiasi R., Mokarram E.E. Chemical bonding and properties in [Ni(N-heterocylic carbene)(NO)(R)] (R=H, Me, HC=CH2, and C≡CH) complexes: Theoretical insights .........................376

Krasnykh E.L., Portnova S.V. Predicition of vaporization enthalpies based on modified Randič indices: ethers.........................381

Paukov I.E., Kovalevskaya Yu.A., Ovcharenko V.I., Romanenko G.V., Voloshin Ya.Z. Temperature dependence of the thermodynamic parameters of cobalt(II) clathrochelate: X-ray diffraction and calorimetric characteristics of a low-temperature structural phase transition .........................386

Popov L.D., Levchenkov S.I., Kiskin M.A., Shcherbakov I.N., Tupolova Yu.P., Maevskii O.V., Kogan V.A Crystal and molecular ctructure of a copper(II) complex with a Schiff base containing an azo group .........................391

Choi J.-H., Takayama A., Suzuki T. Crystal structure and spectroscopic properties of trans-dichlorobis(1,3-propanediamine)chromium(III) perchlorate .........................395

Reiss G.J. The double salt tris(diisopropylammonium)tetrachloridoferrate(III) dichloride: synthesis, crystal structure, and vibrational spectra .........................400

Zavakhina M.S., Samsonenko D.G., Yutkin M.P., Dybtsev D.N., Fedin V.P. Coordination polymer with framework structure [Zn2(DMF)(H2O)(Atc)]·0.75DMF·0.5H2O .........................404

Voronina Yu.K., Krivolapov D.B., Bogdanov A.V., Mironov V.F., Litvinov I.A. Unusual conformation of 1,1'-dimethylisoindigo in crystals .........................408