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|Title:||Structural aspects of the coordination of triethylphosphinegold(I) to 2-thiouracil: a comparison between theory and experiment|
|Author:||Buntine, Mark Anthony|
Tiekink, Edward Richard Tom
Stewart, Gerarda Marie
|Citation:||Journal of Physical Chemistry A, 1997; 101(29):5368-5373|
|Publisher:||American Chemical Society|
|School/Discipline:||School of Chemistry and Physics|
School of Chemistry and Physics : Chemistry
|Abstract:||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.|
|Appears in Collections:||Chemistry publications|
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