AN AM1 STUDY OF ALLANTOIN

被引：0

作者：

SHUKLA, MK ^{[1
]}

MISHRA, PC ^{[1
]}

机构：

[1] BANARAS HINDU UNIV, DEPT PHYS, VARANASI 221005, UTTAR PRADESH, INDIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 104卷 / 01期

关键词：

D O I：

暂无

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：

The ground state geometry of allantoin has been studied using the AM1 method and electronic transitions calculated using the CNDO/s-CI method. The calculation predicts that three different conformations can occur in solutions; the most stable conformation is in agreement with that observed by crystallography. The molecule is shown to absorb in the vacuum UV region. The occurrence of allantoin in human tissues in the presence of calcium ions is known to cause Reye's syndrome. The most favourable site of binding of calcium ions with allantoin has been found using electrostatic potential mapping.

引用

页码：143 / 146

页数：4

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