Structure and stability of spheroalkanes (CH) 10

Self-consistent Field and M011er Plesset calculations have been carried out for convex spheroalkanes (CH) 10 represented by simple trivalent graphs, using Balaban's classification. Their exact symmetries, i.e. C s , C 2 , C 2v , C 3v and D 5 , have been determined as well as their relative stab...

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Published inJournal of molecular structure. Theochem Vol. 338; no. 1; pp. 31 - 41
Main Authors Rassat, André, Scalmani, Giovanni, Seroussi, Dominique, Berthier, Gaston
Format Journal Article
LanguageEnglish
Published Elsevier B.V 28.08.1995
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Summary:Self-consistent Field and M011er Plesset calculations have been carried out for convex spheroalkanes (CH) 10 represented by simple trivalent graphs, using Balaban's classification. Their exact symmetries, i.e. C s , C 2 , C 2v , C 3v and D 5 , have been determined as well as their relative stabilities. The latter are in accordance with the energy balance of appropriate isodesmic reactions. Their theoretical values are sensitive to the quality of the atomic sets employed to describe both inner and valence shells of the various isomers. rather than to the approximation level of the theory (SCF versus MP2). In the Appendix, selected bond lengths, bond angles and dihedral angles are presented.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(94)04046-U