Table Of Content

Journal of Molecular Structure (Theochem), 228 (1991) 353 Elsevier Science Publishers B.V., Amsterdam AUTHOR INDEX Abronin,I.A., 19 Honda,M., 201 Rios, M.A., 149 Aihara, J.-I., 277 Huang, M.-B., 87 Rodriguez, J., 149 Alcolea Palafox,M., 315 Rozas,I., 47 Alkorta,I., 47 Ishizuka, N., 259 Rudziriski, J.M., 131 Avdyuhina, N.A., 19 Karpas, Z., 237 Sana,M., 37 Badawi,H.M., 159 Khaikin, L.S., 315 Schenetti, L., 71 Balaban, A.T., 47 Komiha,N., 11 Sidorkin, V.F., 1 Balcioglu, N., Kong, F., 87 Siv’akova,L., 117 Benassi,R., 71 Kysel,O., 349 Sordo, J.A., 343 Bochicchio, R.C., 209, 227 Sordo, T.L., 343 Boggs, J.E., 315 Ladik, J., 271 Stern, P.S., 237 Boudon,S., 61 Leroy,G., 37 Sussman, F., 237 Lhamyani-Chraibi,M., 11 Sutjianto, A., 271 Cai,J., 181 Lin, M., 139 Chandrasekhar,J ., 249 Lisini, A., 97 Tachibana, A., 259 Coussens, B., 335 Liu, S.-H., 87 Taddei, F., 71 Craw, J.S., 191 Loar,G.W., 167 Tajima, M., 201 Topsom,R.D., 181 De Almeida, W.B., 191 Mach, P., 349 Tuan, D.F.-T., 167 De Gambiagi, M.S., 305 Magomedov, G.K.-T., 19 Decleva, P., 97 Mestechkin, M., 117 Unaleroglu, C., 323 Moc, J., 131 Elguero, J., 47 Morozova, L.V., 19 Van Alsenoy,C., 27 Mucci,A., 71 Vanquickenborne, L.G., 335 Firat,T., 323 Vladimirov, V.V., 1 Folli, U., 71 Ooms, K., 335 Voronkov, M.G., Fronzoni,G., 97 Otto, P., 271 Whitehead, M.A., 285 Geise,H.J., 27 Peeters, A., 27 Wilante,C., 37 Giambiagi,M., 305 Perevozchikov, V.I., 315 Wipff,G., 61 Gu, J.-P., 87 Pestunovich, V.A., 1 Wooliey,R.G., 329 Guo, Y., 285 Pires, J.M., 305 Yamabe,T., 259 Hagler, A.T., 237 Ratajezak,H., 131 Hinchliffe, A., 191 Rathna,A., 249 Zhang, Q., 139 Journal of Molecular Structure (Theochem), 228 (1991) 355-357 Elsevier Science Publishers B.V., Amsterdam SUBJECT INDEX Acetylene hydrogen-bonded tetramer formaldehyde and its fluoro and chloro Ab initio study of the stationary points on substituents, 237 the potential energy surface for the acety- CN- lene hydrogen-bonded tetramer, 191 Theoretical studies of the photoionisation Adenosine triphosphate spectrum and the ultraviolet spectrum of Molecular orbital study on the hydrolysis the CN~ anion (inFrench), 11 of adenosine triphosphate: the role of a Cyclopropylcarboxaldehyde cation as catalyst, 201 Conformational equilibria and structure of AlH, cyclopropylcarboxaldehyde and 1-methyl Ab initio study of some doublet excited and 1-halo derivatives, 159 states of AIH,, 87 Aliphatic side chains 1,3,2-Dioxaphospholene Improved band structures of some homo- Conformational changes by ring pucker- polypeptides with aliphatic side chains and ing and inversion in 1,3,2-dioxaphospho- of the four nucleotide base stacks: estima- lene, 315 tion of their fundamental gap, 271 Dodecahedrane Amino-acids Theoretical studies of aza analogues of Hardness of amino-acids, 305 platonic hydrocarbons. Part III. Dodeca- 2-Aminoethenol 2-iminoethanal complex hedrane and its aza derivatives, 47 Ab initio study of double proton transfer Doublet excited states in the 2-aminoethenol 2-iminoethanal Ab initio study of some doublet excited complex, 259 states of AIH,, 87 Aminosulphuric acid Double proton transfer Ab initio geometries and frequencies for Ab initio study of double proton transfer aminosulphuric acid, H,NSO,(OH), and in the 2-aminoethenol 2-iminoethanal the sulphamate anion, H,NSO;, 329 complex, 259 Annelated three-membered rings An ab initio gradient study of the molec- Enthalpies of formation ular geometry of some strained hydrocar- The enthalpies of formation of substituted bons containing annelated three-mem- methyl radicals: a theoretical contribu- bered rings, 27 tion, 37 Exocyclic C-C bond contraction Carbene and its analogue complexes MNDO study of coupled strained hydro- MNDO calculations of carbene and is an- carbons: additivity of exocyclic C-C bond alogue complexes with chromium penta- contraction induced by different ring sys- carbonyl, 19 tems, 249 Cation as catalyst Molecular orbital study on the hydrolysis Formaldehyde of adenosine triphosphate: the role of a Cis-trans isomerization of protonated cation as catalyst, 201 formaldehyde and its fluoro and chloro Chromium pentacarbony] substituents, 237 MNDO calculations of carbene and is an- Furan and thiophene rings alogue complexes with chromium penta- Conformational preference of the methyl- carbonyl, 19 sulphinyl group bonded to the furan and Cis-trans isomerization thiophene rings: a theoretical approach, Cis-trans isomerization of protonated 71 MC-SCF/CI model 1-Halo derivatives Quantum statistical nature of the chemi- Conformational equilibria and structure of cal bond. Part II. MC-SCF/CI model, cyclopropylcarboxaldehyde and 1-methyl 227 and 1-halo derivatives, 159 1-Methy] derivatives Hartree-Fock-Roothaan SCF wavefunctions Conformational equilibria and structure of On quality tests for Hartree-Fock-Root- cyclopropylcarboxaldehyde and 1-methyl haan SCF wavefunctions, 335 and 1-halo derivatives, 159 HFS constants Methylsulphiny] group Effect of polar medium on the HFS con- Conformational preference of the methyl- stants of the H.NO' radical: ab initio con- sulphinyl group bonded to the furan and tinuum model study, 349 thiophene rings: a theoretical approach, H,NO*’ radical 71 Effect of polar medium on the HFS constants of the H,NO’ radical: ab initio con- NH, tinuum model study, 349 Corrections for overlapping spheres in the Homopolypeptides self-consistent field Xa scattered wave Improved band structures of some homo- method. Part 2. Applicationto NH;, 167 polypeptides with aliphatic side chains and Nucleotide base stacks of the four nucleotide base stacks: estima- Improved band structures of some homo- tion of their fundamental gap, 271 polypeptides with aliphatic side chains and of the four nucleotide base stacks: estima- Interstellar molecules tion of their fundamental gap, 271 Topological charge stabilization and interstellar molecules, 277 Octhahedral cluster halides Intramolecular hydrogen bond Electronic structures of octahedral cluster Analysis of the effect of substitution on the halides of transition metals [M,X,]"*, intramolecular hydrogen bond of malon- [M.X,2]"* and their interstitial com- aldehyde by ab initio calculations at the 3- pounds [M,Xj2Z], 139 21G level, 149 Photoionisation spectrum [M,X,]n+ Theoretical studies of the photoionisation Electronic structures of octahedral cluster spectrum and the ultraviolet spectrum of halides of transition metals [M,Xs]"*, theCN~ anion, 11 [M.X,2]"* and their interstitial com- Platonic hydrocarbons pounds [M,X1.Z], 139 Theoretical studies of aza analogues of [MeX12]n+ platonic hydrocabons. Part III. Dodeca- Electronic structures of octahedral cluster hedrane and its aza derivatives, 47 halides of transition metals [MgX,]"*, Polycyclic hydrocarbons [M,X,.]"* and their interstitial com- Activity indices of polycyclic hydrocar- pounds [M,X,.Z], 139 bons, 117 [MgX12Z] Population analysis Electronic structures of octahedral cluster Quantum statistical nature of the chemi- halides of transition metals [M,X,]"*, cal bond. Part I. Theoretical framework of [M.X,.]"* and their interstitial com- population analysis and application to SCF pounds [M,X,.Z], 139 closed shell wavefunctions, 209 Malonaldehyde Potential energy surface Analysis of the effect of substitution on the Ab initio study of the stationary points on intramolecular hydrogen bond of malon- the potential energy surface for the acety- aldehyde by ab initio calculations at the 3- lene hydrogen-bonded tetramer, 191 12G level, 149 Protonated ethylendiamine Conformational analysis of protonated Sliding-range method ethylenediamine in the gas phase and in A new approach to the geometry optimi-- water, 61 zation of molecular structures: the sliding- range method, ~323 6 quality test Sy2 Intramolecular substitution Some comments on the 6 quality test, Modelling of the pathway of S,2 intra- 343 molecular substitution at the silicon (IV) atom, 1 Ring puckering and inversion Strained hydrocarbons Conformational changes by ring pucker- An ab initio gradient study of the molec- ing and inversion in 1,3,2-dioxaphospho- ular geometry of some strained hydrocar- lene, 315 bons containing annelated three-membered rings, 27 SCF closed shell wavefunctions Substituent resonance effects Quantum statistical nature of the chemi- The influence of water on substituent res- cal bond. Part I. Theoretical framework of onance effects, 181 population analysis and application to SCF Substituted methyl radicals closed shell wavefunctions, 209 The enthalpies of formation of substituted Second and third row hydrides methyl radicals: a theoretical contribu- Theoretical study of the satellite structure tion, 37 in the valence photoelectron spectra of the Sulphamate anion second and third row hydrides, 97 Ab initio geometries and frequencies for Self-consistent field Xa scattered wave aminosulphuric acid, H.NSO,(OH), and method the sulphamate anion, H,NSO;, 329 Corrections for overlapping spheres in the self-consistent field Xa scattered wave Topological charge stabilization method. Part 2. Applicationto NH;, 167 Topological charge stabilization and inter- Self-interaction corrected multiple-scatter- stellar molecules, 277 ing X, method Self-interaction corrected multiple-scat- Ultraviolet spectrum tering X, method: application to mole- Theoretical studies of the photoionisation cules, 285 spectrum and the ultraviolet spectrum of SiH; species the CN~ anion, 11 Ab initio study of the SiH; species, 131 Silicon(IV) atom Valence photoelectron spectra Modelling of the pathway of Sy2 intra- Theoretical study of the satellite structure molecular substitution at the silicon(IV) in the valence photoelectron spectra of the atom, 1 second and third row hydrides, 97