DFT study of the [Ru(NO)Cl5]2- ion:: metastable states and isomerization path

被引：12

作者：

Sizova, OV ^{[1
]}

Sizov, VV ^{[1
]}

Baranovski, VI ^{[1
]}

机构：

[1] St Petersburg State Univ, Dept Chem, St Petersburg 198504, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2004年 / 683卷 / 1-3期

关键词：

metastable states; potential curves; density functional theory (DFr); ruthenium nitrosyl complexes;

D O I：

10.1016/j.theochem.2004.06.020

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：

Metastable states of the [Ru(NO)Cl-5](2-) ion were investigated in the framework of density functional theory. Calculations were carried out with B3LYP and SVWN functionals using the LanL2DZ and DZVP basis sets. Three local minima corresponding to the linear eta(1)-NO, eta(1)-ON, and side-wise eta(2)-NO coordination were found. Synchronous transit-guided reaction path calculations show that these local minima belong to the same potential energy surface. The change of the RuNO angle along the reaction coordinate is accompanied by out-of-plane distortion of the O-N-Ru-Cl-trans fragment in the vicinity of the transition states. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：97 / 102

页数：6

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