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Conformational analysis and electronic structure calculations of S-1,2-bis(2-dibutenoyl)glycerol and S-1,2-bis(2,4-hexadienoyl)glycerol, two analogues of 1,2-bis(2,4-octadecadienoyl)-sn-glycero-3-phosphorylcholine

✍ Scribed by Faupel, Peter ;Buß, Volker

Publisher: Wiley (John Wiley & Sons)
Year: 1992
Weight: 515 KB
Volume: 1
Category: Article
ISSN: 1018-5054
DOI: 10.1002/mats.1992.040010505

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✦ Synopsis

Abstract

As a model for 1,2‐bis(2,4‐octadecadienoyl)‐sn‐glycero‐3‐phosphorylcholine, a doubly unsaturated membrane‐forming lipid molecule, force‐field (MMP2) calculations were performed on S‐1,2‐bis(2‐dibutenoyl)glycerol, and CNDO/S‐calculations2CNDO: Complete neglect of differential overlap, a semi‐empirical quantum‐mechanical method.

on the derived minimum‐energy conformations of S‐1,2‐bis(2,4‐hexadienoyl)glycerol. The energy hypersurface especially with respect to the dihedral angles along the C(1)‐C(2) and the two CO ester bonds was explored and the rotational strength as a function of these angles was calculated. The two gauche‐forms were found to be most stable, with a slight preference for the g^−^‐form. The experimental circular dichroism data obtained for 1,2‐bis(2,4‐hexadienoyl)‐sn‐glycero‐3‐phosphorylcholine, the corresponding phosphorylcholine, indicate a dynamic equilibrium between two forms of opposite chirality possibly involving the g^+^‐and the g^−^‐forms.

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