C O N T E N T S

Theory of molecular structure and chemical bonding

Ivanov V.V., Boychenko I.V., Luzanov A.V. Influence of many-electron effects on the
probabilities of one- and two-photon *-transitions in the conjugated organic
molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 563

Panin A.I., Sizova O.V. Construction of molecular orbitals localized on polyatomic
fragments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 571

Sizova O.V., Baranovski V.I., Panin A.I., Ivanova N.V. Intramolecular electron transfer
in the mixed-valence complexes [(NH3)5Ru—L—Ru(NH3)5]5+ (L = N2, pyz, pym,
4,4-bipy, bpa) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 579

Glushkov A.V., Efimov V.A., Gopchenko E.D., Ambrosov S.V., Polischuk V.N.,
Shpinareva I.M. Calculation of diatomic wan-der-waalse molecules and ions: atom
of inert gas — halogen type ion of inert gas in the ground state . . . . . . . . . . . . . . . . . . . 591

Ermakov A.I., Merkoulov A.E. Orbitals relaxation and molecular properties of silicon
compounds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 596

Study of the structure by physical methods

Frolov Yu.L., Kniznik A.V., Malkina A.G. Nonempirical calculations of the CH3SCCH
and CH3SCCSCH3 molecules and their vibrational spectra . . . . . . . . . . . . . . . . . . . . . . 602

Frolov Yu.L., Kniznik A.V. Conformational structure of divinylacetylene . . . . . . . . . . . . . . 610

Bocharov V.N., Bureiko S.F., Koll A., Rospenk M. Quantum chemical calculations of
molecular structure of diphenylguanideine and experimental studies of its
tautomerism in solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 618

Morozov V.P., Belokopitov V.V., Zegshda G.D., Moiseenko V.N. Force field constants,
frequencies and normal vibrational formes of chrome(III) cysteine contained chelates
coordinational centre. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 626

Ezhov Yu.S., Komarov S.A., Sevastjanov V.G. The molecular structure of the
acetylacetonate scandium Sc(C5H7O2)3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 633

Kalninsh K.K., Kutsenko A.D., Archegova A.S. Structure, electron affinities and
reactions of nitrostilbenes. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 640

Structure of liquids and solutions

Martynets V.G., Bezverkhy P.P., Matizen E.V. The structure of liquid solutions near the
critical point. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 655

Crystal chemistry

Borisov S.V., Podberezskaya N.V., Pervukhina N.V., Magarill S.A. The peculiarities in
crystal structure of polymorphic modifications Tm2S3 and chemically close
compounds . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 669

Baidina I.A., Zharkova G.I., Gromilov S.A. Crystal structure of chloro(1,1,1-threefluoro-
4-imino-2-pentanononate(hydrate)) of platinum(II) — [PtCl(ktf)H2O] . . . . . . . . . . . . . 676

Ivanchenko A.V., Gromilov S.A., Zemskova S.M., Baidina I.A., Glinskaya L.A.
Synthesis and crystal structure of bis(di-n-butyldithiocarbamato)(1,10-
phenanthroline) cadmium(II) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 682

Glinskaya L.A., Klevtsova R.F., Berus E.I., Zemskova S.M., Larionov S.V. Crystal and
molecular structures of di-n-prophyldithiocarbamate zinc(II) with 2,2-bipyridyl and
1,10-phenantroline complexes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 688

Problems of methodology

Khlebnikov A.I. An algorithm for optimal design of chemical structures from molecular
fragments. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 698

Orlov I.P., Popov K.A., Urusov V.S. Prediction of interatomic distances in crystals: bond
valence method program package . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 708

Reviews

Babajlov S.P., Krieger Ju.H. NMR spectroscopic techniques for a study of paramagnetic
lanthanide complexes molecular structure and theirs application for crown ethers
complexes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 714

Brief communications

Pedash Yu.F., Semenov A.Yu. The influence of dispersion interaction on the
polarizability and second hyperpolaryzability of molecular dimer . . . . . . . . . . . . . . . . . . 731

Konovalikhin S.V., Dyachenko O.A. The quantum-chemical calculations of the twin
TDAS molecule . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 734

Gordeev A.D., Soifer G.B., Boyko V.I., Kozlov E.S. Chlorine-35 NQR spectra and
molecular structure of solid chlorophosphoric compounds of the series 1,3,25-benzodioxaphosphole
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 738

Burshtein I.F., Pavlovski V.I., Poznyak A.L. Crystal structure of (hydrazonepyruvato)
triethylenetetraminecobalt(III) perchlorate [Co(Trien)Hpyr](ClO4)2 . . . . . . . . 742

Mironov Y.V., Fedorov V.E., Pell M.A., Ibers J.A. Octahedral tellurobromide cluster
compounds of rhenium: syntheses and crystal structures of [NPr4]2[Re6Te6Br8] and
[PPh4][Re6Te5Br9] . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 746

Bogatyryov V.L., Terekhova I.S., Vasileva S.V. Structure of the clathrate hydrate of
across linked tetrabutylammonium polyacrylate . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 752

Logvinenko V.A., Soldatov D.V. The relationship between the structure of inclusion
compounds and the processes of their thermal dissociation . . . . . . . . . . . . . . . . . . . . . . . 756

Nikitin A.A., Titov V.A., Tcherniavski L.I. The network access to factual data for natural
sciences . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 760

Ermakov A.I., Merkulov A.E. Ab initio investigatian of the orbital relaxation role for the
electronic structure and properties of disiloxane group. . . . . . . . . . . . . . . . . . . . . . . . . . . 762