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Ab initio studies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies
Author(s) -
Van Alsenoy C.,
Scarsdale J. N.,
Schäfer Lothar
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030110
Subject(s) - cubane , norbornane , cyclopropane , quadricyclane , ab initio , computational chemistry , chemistry , bond length , ab initio quantum chemistry methods , molecular geometry , cyclobutane , propellane , crystallography , isomerization , bicyclic molecule , stereochemistry , molecule , crystal structure , organic chemistry , ring (chemistry) , catalysis
The molecular structures of tricyclohexane, norbornane, quadricyclane, and cubane were completely refined by standard ab initio force relaxation on the 4‐21G level. The results can be used as a basis to interpret some contradictory experimental reports found in the literature and to establish some hitherto unobserved structural trends involving the CC and CH bond distances of the cases studied. Group Delta; E values for C(H) 3 (C), C(H) 2 (C) 2 , and C(H)(C) 3 (Benson's notation) derived from the total energies of the completely relaxed 4‐21G geometries of a number of unstrained hydrocarbons are also listed. The values are used to estimate the strain energies of the systems studied and of the optimized 4‐21G geometries of cyclopropane, cyclobutane, cyclohexane, and bicyclo (2.1.0)pentane. Cooperative effects in the strain energies are discussed.