ABINITIO STUDY OF ASCORBIC-ACID CONFORMATIONS

被引：18

作者：

ALLAHAM, MA

PETERSSON, GA

HAAKE, P

机构：

[1] WESLEYAN UNIV,DEPT CHEM,HALL ATWATER LAB,MIDDLETOWN,CT 06457

[2] WESLEYAN UNIV,DEPT MOLEC BIOL & BIOCHEM,HALL ATWATER LAB,MIDDLETOWN,CT 06457

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 01期

关键词：

D O I：

10.1002/jcc.540120112

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The STO-3G optimized structures of nine different staggered conformers of ascorbic acid are presented. The largest energy difference between the nine local minima is 5.1 kcal/mol. Comparison of the relative energies of the fully optimized structures of ascorbic acid conformers with those of nonoptimized conformers shows that full optimization is essential to obtain meaningful results. However, optimization of the ring structure is almost independent of optimization of the side-chain structure. One of the STO-3G optimized gas phase conformers is very close to the X-ray structure of the crystal.

引用

页码：113 / 118

页数：6

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