Relative stabilities of the s-cis and gauche structures of 1,3-butadiene

P. G. Szalay; H. Lischka; A. Karpfen

doi:10.1021/j100355a012

Relative stabilities of the s-cis and gauche structures of 1,3-butadiene

P. G. Szalay, H. Lischka, A. Karpfen

Chemistry and Biochemistry

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Abstract

SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔE_SCF = 0.8 kcal/mol and ΔE_ACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.

Original language	English
Pages (from-to)	6629-6631
Number of pages	3
Journal	Journal of physical chemistry
Volume	93
Issue number	18
DOIs	https://doi.org/10.1021/j100355a012
State	Published - 1989

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title = "Relative stabilities of the s-cis and gauche structures of 1,3-butadiene",

abstract = "SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔESCF = 0.8 kcal/mol and ΔEACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.",

author = "Szalay, {P. G.} and H. Lischka and A. Karpfen",

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AU - Szalay, P. G.

AU - Lischka, H.

AU - Karpfen, A.

PY - 1989

Y1 - 1989

N2 - SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔESCF = 0.8 kcal/mol and ΔEACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.

AB - SCF and electron correlation (ACPF) calculations are reported for the cis/trans isomerization of 1,3-butadiene. Both the SCF and ACPF methods give the gauche form more stable than the planar cis conformation. However, in contrast to previous investigations we find that electron correlation significantly reduces the gauche/cis energy difference: ΔESCF = 0.8 kcal/mol and ΔEACPF = 0.4 kcal/mol. Consequences thereof in relation to experimental results are discussed.

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U2 - 10.1021/j100355a012

DO - 10.1021/j100355a012

M3 - Article

AN - SCOPUS:0000765441

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SP - 6629

EP - 6631

JO - Journal of Physical Chemistry

JF - Journal of Physical Chemistry

IS - 18

ER -

Relative stabilities of the s-cis and gauche structures of 1,3-butadiene

Abstract

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