Ab initio study on isomerization reaction of the CH~5N^+~2 cation (English)
- New search for: Fang, W.-H.
- New search for: You, X.-Z.
- New search for: Fang, W.-H.
- New search for: You, X.-Z.
In:
JOURNAL OF MOLECULAR STRUCTURE
;
358
, com
;
205-210
;
1995
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ISSN:
- Article (Journal) / Print
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Title:Ab initio study on isomerization reaction of the CH~5N^+~2 cation
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Contributors:Fang, W.-H. ( author ) / You, X.-Z. ( author )
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Published in:JOURNAL OF MOLECULAR STRUCTURE ; 358, com ; 205-210
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Publisher:
- New search for: ELSEVIER
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Publication date:1995-01-01
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Size:6 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 541.22
- Further information on Dewey Decimal Classification
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Classification:
DDC: 541.22 -
Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 358, Issue com
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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1,3,5-Trisilabenzene: has it been synthesized?King, R. A. / Vacek, G. / Schaefer, H. F. et al. | 1995
- 15
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Formation of a molecular exciplex and structure of van der Waals complexes of the naphthalene-triethylamine systemDeperasinska, I. et al. | 1995
- 23
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The role of hard Lewis acids in the running of the exo/endo stereoselectivity in Diels-Alder reactions: ab initio calculationsGonzalez, J. / Sordo, T. L. / Sordo, J. A. et al. | 1995
- 29
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An atomistic simulation investigation of the inter-ring torsion in crystalline biphenylCorish, J. / Morton-Blake, D. A. / O'Donoghue, F. / Baudour, J. L. / Beniere, F. / Toudic, B. et al. | 1995
- 39
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Equilibrium reactions between molecular and ionic species in pure molten LiCI and in LiCI + MCI (M = Na, K, Rb) melts investigated by computational chemistryHebant, P. / Picard, G. S. et al. | 1995
- 51
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A theoretical study of pagodane and related systemsSchulman, J. M. / Disch, R. L. et al. | 1995
- 55
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About the aromaticity of five-membered heterocyclesNyulaszi, L. / Varnai, P. / Veszpremi, T. et al. | 1995
- 63
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Heats of formation, structures and relative stabilities of some tetraazapentalene-related moleculesGrice, M. E. / Politzer, P. et al. | 1995
- 71
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Validation of a reparameterized MM3 non-bonded force field for hydrocarbons: crystal lattice studies of C~6~0 and C~7~0 and adsorption of hydrocarbons onto graphiteNagy, J. / Smith, V. H. / Weaver, D. F. et al. | 1995
- 79
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Stereochemical patterns in bromofullerenes, C~6~0Br~1~2 to C~6~0Br~2~4Clare, B. W. / Kepert, D. L. et al. | 1995
- 95
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Preliminary calculations on the potential stability of BF^-~3 and BF^2^-~3Ball, D. W. et al. | 1995
- 99
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An ab initio quantum mechanical study of thioestersDeerfield, D. W. / Pedersen, L. G. et al. | 1995
- 107
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Molecular modelling of surfactants in monolayers and Langmuir trough experimentsVillamagna, F. / Whitehead, M. A. et al. | 1995
- 119
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Orismology (the science of defining words) and the geometrical foundations of chemistry Part 3. What constitutes a ring?Elk, S. B. et al. | 1995
- 125
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Molecular orbital calculations of the rotational barrier in benzeneselenenyl moleculesBelBruno, J. J. et al. | 1995
- 131
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Ab initio study of [2,3] sigmatropic rearrangement of allylic nitroxides and sulfoxidesJursic, B. S. et al. | 1995
- 139
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Comparison of AM1 and density functional theory generated transition state structures and activation energies for cyanoalkenes addition to cyclopentadieneJursic, B. S. et al. | 1995
- 145
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Theoretical investigation of F~2NNO and F~2NNO~2 with density functional theory methodsJursic, B. S. et al. | 1995
- 151
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Perfect pairing, natural orbitals and relation between first- second-order density matricesKlein, D. J. / March, N. H. et al. | 1995
- 159
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Predicted structure, spectra and stability of ArHX^+, KrHX^+ and XeHX^+ (X = Cl, Br or I)Lundell, J. / Raesaenen, M. / Kunttu, H. et al. | 1995
- 167
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Interaction and variation of C~6~0 in endohedral complexes (X@C~6~0) (X = alkali or halogen)Yan, J. M. / Zhu, C.-B. et al. | 1995
- 173
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An ab initio study of conformations and vibrational frequencies of 1,2-dithiosquaric acidZhou, L. / Zhang, J. / Tian, A. / Yan, G. et al. | 1995
- 179
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Structures, energetics and vibrational frequencies of zeolitic catalysts: a comparison between density functional and post-Hartree-Fock approachesLimtrakul, J. / Tantanak, D. et al. | 1995
- 195
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Hg-Hg bonding in mercurous Hg(I)~2L~2 compounds: the influence of ligand electronegativityLiao, M.-S. / Zhang, Q.-E. et al. | 1995
- 205
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Ab initio study on isomerization reaction of the CH~5N^+~2 cationFang, W.-H. / You, X.-Z. et al. | 1995
- 211
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A theoretical scheme to obtain the inner-sphere reorganization energies for HA + HA^+ (A = Be, B, C, N, O and F) self-exchange reactions via ionization potentials and electron affinitiesBu, Y. / Song, X. / Deng, C. et al. | 1995
- 219
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A representation of effective potentials of molecular fragments (NH~3, PH~3, AsH~3): applications to AH~3-EH~3 systems, where A is B, Al, Ga, ln or Tl, and E is N, P or AsSekkat, Z. / Komiha, N. / Chraibi, M. et al. | 1995
- 229
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The effect of substituents on the deprotonation energy of selected primary, secondary and tertiary alcoholsMestres, J. / Duran, M. / Bertran, J. / Csizmadia, I. G. et al. | 1995