Theory of molecular structure and chemical bonding

Zhuravlev Yu.N., Fedorov I.A., Kiyamov M.Yu. An ab initio study of the crystal structure and equation of state of naphthalene and anthracene ...............425

Gribov L.A., Prokofieva N.I. Hamiltonian for electron-nuclear motions of molecules with internal rotation ...............432

Baryshnikov G.V., Minaev B.F., Minaeva V.A., Baryshnikova A.T. Structure and intramolecular stabilization of the geometric isomers of bi- and trithiazolidin-4-ones and their methyl derivatives: a DFT and QTAIM study ...............436

Juhász M., Takahashi S., Arulmozhiraja S., Fujii T. Bond energies (Pt-NH3, Pt-Cl) and proton affinity of cisplatin: a density functional theory approach ...............443

Yu X.L., Tan Z.D., Wang X.Y. Prediction of monomer reactivity parameters using quantum chemical descriptors ...............449

Study of the structure of molecules by physical methods

Dul'tsev F.N. Measurements of the bond dissociation strength by a quartz resonator ...............455

Beyramabadi S.A., Morsali A., Vahidi S.H., Khoshkholgh M.J., Esmaeili A.A. N,N'-dipyridoxyl(ethylenediamine) Schiff-base ligand and its square-pyramidal copper(II) complex: synthesis, experimental and theoretical characterization ...............466

Study of the structure of molecules by physical methods

Dubinin N.E., Yur'ev A.A., Vatolin N.A. Pseudopotential calculation of liquid alkali metals structure and thermodynamics using the square well reference system ...............474

Pavlyukhin Yu.T. Thermodynamic perturbation theory of simple liquids. Monte-Carlo simulation of hard sphere system and Helmholtz free energy of SW fluids ...............482

Abrosimov V.K., Lebedeva E.Yu. Influence of concentration of electrolyte, temperatures and pressure on Setchenov parameter of salt effect. He—NaCl—H2O system ...............493

Tarakanova E.G., Yukhnevich G.V. Structure of heteroassociates formed in the binary liquid system HF—(CH3)2CO ...............501

Crystal chemistry

Gubanov A.I., Kuratieva N.V., Filatov E.Yu., Korenev S.V. Structure of complex salts [Co(NH3)6]· [Rh(NO2)6] and [Co(NH3)6][(NO2)3Rh(µ-NO2)1+x(µ-OH)2–xRh(NO2)3]·(2–x)(H2O), x = 0.17 ...............508

Cui G.-H., Geng J.-C., Liu T.-F., Peng X., He C.-H., Jiao C.-H. Structure and characterization of a 1D double chain copper(II) complex {[Cu(BIX)2(H2O)2](PhCOO)2}n ...............515

Khranenko S.P., Bykova E.А., Alexeyev А.V., Gromilov S.А. Crystal structure of [Pd(En)2](ReO4)2, [Pd(En)2](NO3)2 and [PdL2](ReO4)2 (L — N,N'-diizopropylidene-ethane-1,2-diamine) ...............520

Khranenko S.P., Bykova E.A., Alexeyev A.V., Tyutyunnik A.P., Gromilov S.A. Complex salts with cations [Rh(NH3)6]3+ ...............527

Rybinskaya A.A., Plyusnin P.E., Bykova E.A., Gromilov S.A., Shubin Yu.V., Korenev S.V. Binary complex salts [Pd(NH3)4]3[Rh(NO2)6]2, [Pd(NH3)4]3[Rh(NO2)6]2·H2O as the promising precursors for Pd—Rh nanoalloys ...............534

Ma H.X., Zhao N.N., Yan B., Guan Y.L., Li J.F., Song J.R. Molecular structure, quantum chemical investigation and thermal behavior of (DNAZ-CO)2 ...............540

Tashkhodzhaev B., Mirzaeva M.M., Yuldashev P.Kh. Crystal structure of salts of indole alkaloid norfluorocurarine ...............548

Supramolecular and nanodimensional systems

Yatsenko D.A., Pakharukova V.P., Tsybulya S.V., Matvienko A.A., Sidel'nikov A.A. Phase composition and structure of nanocrystalline solid products of solid-phase oxidative thermolysis of iron oxalate dihydrate ...............554

Bykova E.A., Zadesenets A.V., D'yachkova T.V., Gerasimov E.Yu., Gromilov S.A. Structure and microstructure of the Re0,65Pt0,35 nanocrystal sample ...............563

Dolomatov M.Yu., Shutkova S.A., Dezortsev S.V. Structure of petroleum asphalten molecular nanoparticles ...............569

Polyanskaya T.M., Smolentsev A.I. Supramolecular architecture of the 1:1 complex of pyrogallol with dimethylsulfoxide ...............574

Structure of biologically active systems

Mousavinezhad Sarasia E., Soliman M.E.S., Honarparvar B. Theoretical study on the molecular electronic properties of salicylic acid derivatives as anti-inflammatory drugs ...............580

Brief communications

Buendía-Atencio C. A computational evaluation of the structure and heat of formation of halotrifluoromethylsulfane compounds XC(O)SCF3 (X = F and Cl) ...............588

Pervukhina N.V., Borisov S.V., Magarill S.A., Kuratieva N.V., Mozgova N.N., Chaplygin I.V. Crystal structure refinement of cheirovskite mineral Pb6Bi2S9 (Kudryavy volcano, Iturup, Kuril Islands, Russia) ...............593

Khorasani-Motlagh M., Noroozifar M., Saffari J., Patrick B.O. X-ray study of the third polymorphic structure of µ-oxo-bis[(octaethylporphinato)iron(III)]: [(OEPFe)2O)] ...............598

Cui G.-H., Liu T.-F., He C.-H., Jiao C.-H. Сrystal structure of a mononuclear complex of Mn(II) with bbbi ligand (bbbi = 1,4-bis(benzimidazol-1-yl)-2-butene) ...............603

Pu X.H. Crystal structure of bis[2-((E)-(p-tolylimino) methyl)-6-bromo-4-chlorophenol]copper(II) ...............608

Tumanov N.A., Pankrushina N.A., Nefyodov A.A., Boldyreva E.V. N,N-Phthaloyl-glycine nanoporous solvate ...............611

Dorovskikh S.I., Piryazev D.A., Smolentsev A.I., Morozova N.B Crystal structure of nickel(II) bis-(1,1,1,-trifluoro-5,5-dimethyl-2,4-hexandionate)-1,3-diaminopropane ...............615

Voronkov M.G., Zel'bst E.A., Vasiliev A.D., Soldatenko A.S., Bolgova Yu.I., Trofimova O.M. N-(1-silatranilmethyl)-3,5-dimethylpyrazole with cobalt dichloride ...............619