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

Authors
Nguyen-Xuan, Tho
Tronchet, Jean M. J.
Published in Helvetica Chimica Acta. 1981, vol. 64, no. 6, p. 1949-1958
Abstract Effects 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 Intermolecular interactions taking place in the compounds of the general formula (E)-CH3OCH2CHCHX 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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Research group Groupe Bill
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NGUYEN-XUAN, Tho, TRONCHET, Jean M. J., 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. https://archive-ouverte.unige.ch/unige:3125

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Deposited on : 2009-09-21

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