CONTENTS

Theory of molecular structure and chemical bonding

Tapilin V.M.
On the theory of electronic structure of crystal surfaces

825

Milov M.A., Ruzankin S.Ph., Zhidomirov G.M.
On the molecular models of Lewis acid sites on the surface of γ-alumina and in zeolites: a density functional study of CO adsorption

834

Musin R.N., Ovcharenko I.V., Ohrstrom L., Rey P.
Magnetic properties of the Cu(II) bischelates with 3-imidazoline nitroxides. 1. An ab initio analysis of spin density delocalization channels

840

Musin R.N., Ovcharenko I.V., Ohrstrom L., Rey P.
Magnetic properties of the Cu(II) bischelates with 3-imidazoline nitroxides. 2. An ab initio analysis of exchange interaction mechanisms

850

Semenov A.R., Chekhova G.N., Krieger Ju.H., Dyadin Yu.A.
Incommensurate structure of thiourea channel clathrates by atom-atom potential calculation method

857

Study of the structure of molecules by physical methods

Leont'ev S.A. , Koshcheev S.V., Devyatov V.G., Cherkashin A.E., Mikheeva E.P.
A detailed study of zinc oxide band structure by the XPS and UPS

868

Mikheeva E.P., Zhidomirov G.M., Ruzankin S.Ph., Leont'ev S.A. , Devyatov V.G., Koshcheev S.V., Cherkashin A.E.
Modeling of photoelectronic spectra for valence O2p- band of zinc oxide by using the Xα-SW cluster calculation

877

Varnek V.A., Lavrenova L.G.
Influence of grinding of powders on ¹A₁W ⁵T₂ spin transition in Fe(II) complexes with 4-amino-1,2,4-trizole

887

Shklyaev A.A.
ESR study of macromolecular structure of coal doped with copperporphirine

894

Shklyaev A.A., Miloshenko T.P.
Spin probe technique in study of petroleum mesophase pitch structure

902

Crystal chemistry

Borisov S.V., Magarill S.A., Podberezskaya N.V., Pervukhina N.V.
A mirrow plane as a regulating agent of crystal structures of sulfides. Rare earth sesquisulfides

908

Solodovnikov S.F., Solodovnikova Z.A
New structure type in the morphotropic series A⁺₂M⁺₂(MoO₄)₃: crystal structure of Rb₂Cu₂(MoO₄)₃

914

Naumov D.Yu., Virovets A.V., Podberezskaya N.V., Novikov P.B., Politov A.A.
Redetermination of the crystal structure of potassium peroxodisulphate (K₂S₂O₈)

922

Romanenko G.V., Ikorskii V.N., Fokin S.B., Ovcharenko V.I.
Crystal structure of mixed-ligand complexes of heterospin Ni(II) bischelate with i-butanol and 1,4-butandiol

930

Gromilov S.A., Baidina I.A., Zharkova G.I.
Crystal and molecular structure trans-bis-(1,1,1-trifluoro-5-metoxy-5-methyl-2,4-hexanedionate) of copper(II)

946

Baidina I.A., Gromilov S.A., Stabnikov P.A., Vasilyev A.D.
Crystal and molecular structures of bis-(5-methyl-5-butoxy-hexanedionate-2,4) copper(II) and bis-(2,2-dimethyl-5-siclohexil-pentanedionate-3,5) copper(II)

954

Klevtsova R.F., Glinskaya L.A.
Crystal and molecular structure of monoclinic modification Mn(S₂CO-i-C₃H₇)₂(2,2'-Bipy)

960

Soldatov D.V., Lipkowski J.
The first X-ray structural study of a clathrate with quinoline-containing host Werner complex: ([NiQ₄(NCS)₂]·2Q)

967

Soldatov D.V., Kolesov B.A., Lipkowski J., Dyadin Yu.A.
Polymorphous trasformation of a clathrate in the pyridine — cadmium nitrate system

976

Reviews

Bagryanskaya I.Yu., Gatilov Yu. V., Zibarev A.V.
Molecular structure of azachalcogenenes with aromatic substituents

988

Brief communications

Poleshchuk O.Kh., Furin G.G., Latosinska I.
The study of fluoroarylsubstitute influence for element — chlorine bond of the V and VI groups compouds by ³⁵Cl—NQR spectroscopy

1007

Varnek V.A., Lavrenova L.G.
Mцssbauer spectroscopic study of Fe_0,5M_0,5(АТР)₃(NO₃)₂ (M=Zn, Ni, Mn; АТР=4-amino-1,2,4-triazole) solid phases with spin transition ¹A₁X⁵T₂

1011

Sheludyakova L.A., Lavrenova L.G.
IR spectroscopy investigation of spin transition ¹A₁X⁵T₂ features in the iron(II) complexes with 1,2,4-triazoles

1015

Naumov N.G., Virovets A.V., Podberezskaya N.V., Fedorov V.E.
The synthesis and crystal structure of K₄[Re₆Se₈(CN)₆]·3,5H₂O

1018