Electronic structures of transition metal phosphorus monoxide complexes

被引：8

作者：

Bérces, A ^{[1
]}

Koentjoro, O ^{[1
]}

Sterenberg, BT ^{[1
]}

Yamamoto, JH ^{[1
]}

Tse, J ^{[1
]}

Carty, AJ ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

来源：

ORGANOMETALLICS | 2000年 / 19卷 / 21期

关键词：

D O I：

10.1021/om000274v

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory calculations were carried out on the transition metal phosphorus monoxide complexes (NH2)(3)MoPO, [eta (5)-C5H5Mo(CO)(2)](3)PO, [eta (5)-C5H5W(CO)(2)](3)PO, [Ru-4(CO)(12)PO](-) [OS4(CO)(12)PO](-). and [Ru-5(CO)(15)PO](-.) The results indicate that pi -bonding dominates the interaction of PO with transition metal clusters and that electrostatic effects as well as orbital interactions, have a significant influence on the PO bond strength and can lead to IR frequencies above that of free PO.

引用

页码：4336 / 4343

页数：8

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