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Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cation
Author(s) -
Massa L. J.,
Ehrenson S.,
Wolfsberg M.
Publication year - 1970
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040609
Subject(s) - gaussian , internal rotation , chemistry , basis set , computational chemistry , molecular orbital , hyperconjugation , charge (physics) , molecule , rotation (mathematics) , basis (linear algebra) , molecular physics , atomic physics , density functional theory , physics , quantum mechanics , geometry , mathematics , mechanical engineering , engineering , organic chemistry
Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C 2 H 5 + . The best total energies obtained for these geometries were −78.170692 a.u. and −78.170674 a.u. respectively, corresponding to a barrier to internal rotation of 1.8 × 10 −5 a.u. or 11 kcal/mole. An analysis of the charge density matrix indicates that charge is distributed in these molecules in a manner consistent with the concept of hyperconjugation.
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