Conformational potential energy surfaces of a Lycopene model

被引：14

作者：

Chasse, GA

Chasse, KP

Kucsman, A

Torday, LL

Papp, JG

机构：

[1] Velocet Commun Inc, Toronto, ON M5G 2E8, Canada

[2] Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada

[3] Eotvos Lorand Univ, Dept Organ Chem, H-1518 Budapest, Hungary

[4] Albert Szent Gyorgyi Med Univ, Dept Pharmacol & Pharmacotherapy, H-6701 Szeged, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 571卷

关键词：

conformational analysis; all trans-lycopene tail-end model; selected cis-isomers of lycopene tail-end model; conformational potential energy surfaces; 2D scans; ab initio MO theory;

D O I：

10.1016/S0166-1280(01)00413-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio conformational analysis has been carried out at the RHF/3-21G level of theory. Computations were performed on a tail-end lycopene (Model B). Both the all-trans and the 5-cis-isomers were studied. The fully planar structure turned out to be a second-order saddle point, which indicated that lycopene itself is not planar. Most of the conformers of the 5-cis-isomer are more stable than the corresponding conformers of the all-trans-isomer. This stability is in agreement with the observation that even though lycopene is biosynthesized in plants as the all-trans form, in the human body over 65% exists in one of the cis-forms and less than 35% remains in its all-trans form. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：7 / 26

页数：20

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