Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

Jefford, Charles; Bernardinelli, Gérald Hugues; Josso, Martin; Morgantini, Pierre-Yves; Weber, Jacques

doi:10.1016/0166-1280(94)04110-E

Scientific article

English

Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

ContributorsJefford, Charles; Bernardinelli, Gérald Hugues; Josso, Martin; Morgantini, Pierre-Yves; Weber, Jacques

Published inJournal of molecular structure. Theochem, vol. 337, no. 1, p. 31-37

Publication date1995

Abstract

The main geometric elements of three 3,6-substituted 1,2,4-trioxan-5-ones have been calculated by using molecular mechanics (MM2), and semiempirical (AM1, PM3) methods. The results are compared with those obtained by X-ray analysis.

Affiliation entities

Research groups

Groupe Weber

Citation (ISO format)

JEFFORD, Charles et al. Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones. In: Journal of molecular structure. Theochem, 1995, vol. 337, n° 1, p. 31–37. doi: 10.1016/0166-1280(94)04110-E

Article (Published version)

Identifiers

PID : unige:2861
DOI : 10.1016/0166-1280(94)04110-E

Additional URL for this publicationhttp://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TGT-3YMWGHS-2G-1&_cdi=5263&_orig=browse&_coverDate=07%2F10%2F1995&_sk=996629998&view=c&wchp=dGLbVzz-lSztW&_acct=C000043220&_version=1&_userid=779890&md5=ba50068b21d6a28510e12274d45b9b26&ie=f.pdf

Journal ISSN0166-1280

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Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

The main geometric elements of three 3,6-substituted 1,2,4-trioxan-5-ones have been calculated by using molecular mechanics (MM2), and semiempirical (AM1, PM3) methods. The results are compared with those obtained by X-ray analysis.

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