Molecular mechanics-based conformational analysis of previtamin D and its A-ring analogues

被引：13

作者：

Dmitrenko, O ^{[1
]}

Reischl, W ^{[1
]}

机构：

[1] UNIV VIENNA, INST ORGAN CHEM, A-1090 VIENNA, AUSTRIA

来源：

MONATSHEFTE FUR CHEMIE | 1996年 / 127卷 / 04期

关键词：

previtamin D; previtamin D analogues; force-field calculations; conformational equilibrium; ground-state conformational control of photoreactions;

D O I：

10.1007/BF00810887

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ground-state conformational analysis of previtamin D and analogues with different substituents at C-3, C-1, and C-10 have been performed by force-field calculations. Differences in the photochemistry of these analogues are discussed in view of the concept of ground-state conformational control in photochemical reactions. The effect of complexes of previtamin D with silanol derivatives, formed via hydrogen bonds, on their conformational equilibrium has been calculated. An increase in the population of cZc conformers with increasing size of the silanol molecules (as a model for a heterogeneous silica surface) was observed.

引用

页码：445 / 453

页数：9

共 20 条

[1] ISOTOPE EFFECTS IN MOLECULAR MECHANICS (MM2) CALCULATIONS ON DEUTERIUM COMPOUNDS [J].