Structural aspects of the coordination of triethylphosphinegold(I) to 2-thiouracil: A comparison between theory and experiment

被引：22

作者：

Stewart, GM ^{[1
]}

Tiekink, ERT ^{[1
]}

Buntine, MA ^{[1
]}

机构：

[1] UNIV ADELAIDE, DEPT CHEM, ADELAIDE, SA 5005, AUSTRALIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 29期

关键词：

D O I：

10.1021/jp970223k

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 interaction of the thionucleobase 2-thiouracil with the triethylphosphinegold(I) cation has been examined employing ab initio molecular orbital theory. Deprotonation of 2-thiouracil (2-TUH) and subsequent association with [Et3PAu](+) leads to the formation of [Et3PAu(2-TU_H)]; a comparison of calculated and experimental geometric parameters reveals a high degree of agreement. The interaction of two [Et3PAu](+) cations with twice deprotonated 2-TUH indicates that the most stable dinuclear structure is one where coordination occurs via the sulfur and one of the nitrogen atoms leading to almost linear P-Au-S and P-Au-N arrangements, respectively.

引用

页码：5368 / 5373

页数：6

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