Joint molecular mechanics and atom-atom pair potential computations on the solid state dynamics of [Fe-3(CO)(12)]

被引：10

作者：

Sironi, A

机构：

[1] Dipartimento di Chimica Strutturale, 20133 Milano

来源：

INORGANIC CHEMISTRY | 1996年 / 35卷 / 06期

关键词：

D O I：

10.1021/ic9500063

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The solid state dynamics of Fe-3(CO)(12) has been interpreted on the basis of molecular mechanics computations within the crystal lattice. The dynamic process, frozen out at 180 K and responsible for the NMR coalescence at 220 K, consists of 60 degrees inplane jumps of the Fe-3 triangle within the ligand envelope. At variance, large libration about the three bisectors of the triangle are not frozen out at 180 K and are responsible for the ''anomalous'' C-13 NMR chemical shifts at that temperature.

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页码：1725 / &

页数：5

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