Ab initio calculations on 5α‐androstane | Zendy

PašaTolić Lj. | Zendy; Klasinc L. | Zendy; Spiegl H. | Zendy; Knop J. V. | Zendy; McGlynn S. P. | Zendy

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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

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.

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