Conformational Analysis of 1,2:3,4‐Diepoxides:  Ab Initio  and semiempirical molecular‐orbital calculations | Zendy

Nikles Martin | Zendy; Bur Daniel | Zendy; Séquin Urs | Zendy; Huber Hanspeter | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Conformational Analysis of 1,2:3,4‐Diepoxides: Ab Initio and semiempirical molecular‐orbital calculations

Author(s) -

Nikles Martin,

Bur Daniel,

Séquin Urs,

Huber Hanspeter

Publication year - 1992

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19920750520

Subject(s) - dihedral angle , chemistry , ab initio , computational chemistry , diastereomer , molecular orbital , crystallography , ab initio quantum chemistry methods , stereochemistry , molecule , organic chemistry , hydrogen bond

Using semiempirical and ab initio procedures, the most stable conformations of meso ‐ and rac ‐bioxirane and of some substituted 1,2:3,4‐diepoxides were calculated. For threo ‐diepoxides (having the same relative configurations as rac ‐bioxirane, 3 ), two stable conformations with CCCC dihedral angles of ca . 90 and ca. 270° were found. For erythro ‐diepoxides (derivatives of meso ‐bioxirane, 4 ) the calculations suggest three preferred conformations with corresponding dihedral CCCC angles of ca. 90°, ca. 180°, and ca. 270°. The calculations are in fair agreement with the experimental data available for the unsubstituted compounds 3 and 4 .

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research