Theory of molecular structure and chemical bonding

Kobzev G.I., Urvaev D.G., Davydov K.S., Zaika Yu.V. A quantum chemical study of the structure of O=NO—ON=O peroxide and the reaction mechanism of NO oxidation in the gas phase ............................... ........................................................7

Zakharov I.I., Minaev B.F. A quantum chemical study of photochemical processes in the reaction Se + O2 → SeO2 with allowance for the spin orbit interaction ...............................................................................................................................18

Solomonik V.G., Mukhanov A.A. An ab initio study of scandium fluoride molecules: ScF, ScF2, and ScF3 ...........................34

Basalaev Yu.M., Marinova S.A. Role of sublattices in the formation of the electronic structure and chemical bonding in the Zn2SiO4 crystal with a defect chalcopyrite lattice .......................................................................................................................41

Ma G., Guo L. Calculated properties of neutral and charged AlnCom clusters by density functional theory ...............................45

LaViolette R.A., Benson M.T. Structure and thermodynamics of phosphorus oxide caged clusters .........................................54

Study of the structure of molecules by physical methods

Babkov L.M., Korolevich M.V., Moisejkina E.A. Hydrogen bond, IR spectrum and structure of the methyl-β-D-glucopyranoside ............................... ....................................................................................................................60

Yüksektepe Ç., Çalişkan N., Yilmaz I., Çukurovali A. Molecular and crystal structure, spectroscopic properties of 2-methyl-4-(3-methyl-3-phenyl-cyclobutyl)-thiazole determined by the experimental method and a quantum chemical calculation ..............68

Bukvetskii B.V., Fedorenko E. V., Mirochnik A.G., Beloliptsev A.Yu. Crystal structure and luminescence of 2,2-difluoro-4,6-(4-methylphenyl)-1,3,2-dioxaborine ....................................................... ...........................................................................78

Structure of liquids and solutions

Kuznetsov V.S., Usol'tseva N.V., Bykova V.V. Electrostatic interactions in the micellar solutions of sodium n-alkylsulphates and the applicability of the Poisson—Boltzmann equation for their calculation ............................... .............................................87

KBogdan T.V., Alekseev E.S. Molecular dynamics simulation of liquid mixtures of benzene—chlorobenzene ..........................98

Crystal chemistry

Zhuravlev V.D., Reznitskikh O.G. Analysis of pairs geterovalent replacements in molibdates and volframates within scheelite type ............................................................................................................................................................................... ........105

Udovenko A.A., Makarenko N.V., Davidovich R.L., Zemnukhova L.A., Kovaleva E.V. Crystal structure of tetrafluoroantimonates(III) of mono- and biprotonated 3-amino-1,2,4-triazolium cations ...........................................................110

Baidina I.A., Filatov E.Yu., Makotchenko E.V., Smolenzev A.I. Preparation and structure study of complex Co(III) salts with perrhenate anion ........................................................................................................................ ............................................117

Monchak M.M., Goreshnik E.A., Mys'kiv M.G. Architecture of the framed structure of copper(I) halides compounds π-complexes with N-allyl-N,N,N',N'-tetramethylethylenediaminium and N,N'-diallyl-N,N,N',N'-tetramethylethylenediaminium [{C2H4N2(H+)(CH3)4(C3H5)}Cu4Cl6] and [{C2H4N2(CH3)4(C3H5)2}0,5Cu2Cl1,67Br1,33] .....................................................124

Vorob'eva S.N., Baidina I.A., Belyaev A.V., Alferova N.I. Crystal structures of rhodium(III) aqua ion with tetrahedral anions.................................................................................................................................... .................................................130

Ledneva A.Yu., Naumov N.G., Virovets A.V., Kordier S., Molard Y. Crystal structure of trans-[Re6S8(CN)2L4] complexes with L — pyridine or 4-methylpyridine........................................................... .........................................................................137

Bykova E.A., Khranenko S.P., Semitut E.Yu., Gromilov S.A. Crystal structure of [CuL](NO3)(ReO4) and [CuL](ReO4)2 (L is 4,6,6-trimethyl-1,9-diamino-3,7-diazanon-3-en) ........................................................... .................................................142

Slepukhin P.A., Batalov V.I., Kim D.G., Charushin V.N. Single crystal X-ray diffraction study of the products of halogen mercury cyclization of 8-allylthioquinoline ........................................................... ....................................................................149

Sadaf H., Ahmad S., Sharif S., Khan I.U., Akkurt M., Ng S.W., Khan M.I., Bashir S.A., Mufakkar M. Crystal structures of [Hg(N-ethylthiourea)2(CN)2] and [Hg(N-propylthiourea)2(CN)2]........................................................... .............................155

Corrêa R.S., Souza e Silva S.R., Duarte L.P., Silva G.D.F.,Barbosa L.C.A., Ellena J., Doriguetto A.C. Influence of hydrogen bonds on molecular structure and conformations of two (C30H48O2) pentacyclic triterpenes isomers...........................160

Structure of biologically active systems

Sedova V.F., Pokrovskii L.M., Shkurko O.P. Peculiarities of behaviour of 5-substituted N(3)-acyl-4,6-diaryl-3,4-dihydropyrimidin-2(1Н)-ones at electron impact ionization ..................... ..........................................................................167

Brief communications

Korolev V.P. Hydration numbers of α-alanine in an aqueous urea solution ...............................................................................176

Xu L., Zhang X.-Ch., Liu W.-G., Liu B. A 2D bitriazole-bridging copper(II) polymer: hydro thermal synthesis, crystal structure, and fluorescence ............................................ ........................................................................................................................181

Bykova E.A., Khranenko S.P., Gromilov S.A. Crystal structure of [Ni(en)3](ReO4)2 ..........................................................186

Miminoshvili E.B., Miminoshvili K.E., Sakvarelidze T.N. Structure of bis(piperidinium) hexaaquanickel(II) tetra(3,5-dinitrobenzoato) dehydrate — [Ni(OH2)6](PipH)2(3,5-DNB)4 · 2H2O ...................................................................................191

Voronkov M.G., Zel'bst E.A., Vasiliev A.D., Bolgova Yu.I., Soldatenko A.S., Trofimova O.M. Crystal and molecular structure of 2-(1-silatranilmethyltio)-4,5-benzo-1,3-thiazole complex with CoCl2 and MeCN ...................................................196

Sokolov M.N., Mikhailov М.А., Abramov P.А., Fedin V.P. Crystal structure of two solvates of molybdenum octahedral clusters, (Bu4N)2[Mo6Cl8(O3SC6H4CH3)6]·2CH3CN and (Bu4N)2[Mo6Cl8(O3SC6H4CH3)6]·2CH2Cl2 ................................200

Magerramov A.M., Alieva R.A., Mardanova V.I., Chyragov F.M., Kurbanov A.V., Potekhin K.A. Molecular and crystal structure of 4-trifluoro-2-[2-(4-fluorophenyl)hydrazine-1-ylidene]-1-(thio¬phene-2-yl)butane-1,3-dione...................................205

Zagumennov V.A., Sizova N.A., Lodochnikova O.A., Litvinov I.A. Crystal structure of (2,2-dimethyl-3-methylidene-norbornane)triethylphosphonium perchlorate ........209