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Ab initio calculations on 5α‐androstane
Author(s) -
PašaTolić Lj.,
Klasinc L.,
Spiegl H.,
Knop J. V.,
McGlynn S. P.
Publication year - 1992
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.560410607
Subject(s) - mndo , androstane , ab initio , computational chemistry , chemistry , electronic structure , molecule , stereochemistry , organic chemistry
Abstract The electronic structure of 5α‐androstane, the parent hydrocarbon of the hormonal steroids, has been computed by ab initio SCF methods in an STO ‐3 G basis. The results are compared with existing MNDO computations and are used to discuss long‐range electronic interactions between distant substituents that might be appended to rings A and D of 5α‐androstane. It is thought that these interactions are mediated by the ribbonlike MO ' S of the parent molecule.