Scientific article
French

Etude par des techniques de partition d'énergie des facteurs qui conditionnent l'équilibre conformationnel de propènes disubstitués-1,3 de configuration E

Other titleEffects of the Nature of the C(1) Substituent on the Conformational Equilibrium of (E)-derivatives of 3-Methoxypropene: determination of the origin of the phenomenon using energy partitioning techniques
Published inHelvetica chimica acta, vol. 64, no. 6, p. 1949-1958
Publication date1981
Abstract

Intermolecular interactions taking place in the compounds of the general formula (E)-CH3OCH2CH=CHX were analyzed in terms of one- and two-center interaction energies within the framework of SCF ab initio (STO-3G), Extended Hückel and CNDO methods. The results confirmed the important role of unoccupied orbitals in the stabilization of the different conformers.

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Citation (ISO format)
NGUYEN-XUAN, Tho, TRONCHET, Jean Marcel Julien, BILL, Hans. Etude par des techniques de partition d’énergie des facteurs qui conditionnent l’équilibre conformationnel de propènes disubstitués-1,3 de configuration E. In: Helvetica chimica acta, 1981, vol. 64, n° 6, p. 1949–1958. doi: 10.1002/hlca.19810640628
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Article (Published version)
accessLevelRestricted
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Journal ISSN0018-019X
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