FTIR and DFT-D investigation of the structure of ruthenium pentacarbonyl in small alcohol solvents

被引：2

作者：

Lunny, Elizabeth M. ^{[1
]}

Laperle, Christopher M. ^{[1
]}

机构：

[1] Providence Coll, Dept Chem & Biochem, Providence, RI 02918 USA

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 543卷

关键词：

FEMTOSECOND TRANSIENT ABSORPTION; INFRARED-SPECTRUM; IRON PENTACARBONYL; SOLVATED FE(CO)(5); COMPLEXES; SPECTROSCOPY; CO; ISOMERIZATION; FREQUENCIES; ASSIGNMENT;

D O I：

10.1016/j.cplett.2012.06.059

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 equilibrium structure of Ru(CO)(5) in butanol, ethanol and isopropanol has been investigated using FTIR spectroscopy and DFT-D calculations. It was determined that 88-100% of the Ru(CO)(5) molecules form a weak hexacoordinated complex with a single alcohol molecule under ambient conditions. Complexation of Ru(CO)(5) is more favorable than Fe(CO)(5) in all solvents studied. The DFT-D calculations predict that the complex formation occurs via electron donation from the complexing alcohol molecule to Ru(CO)(5) at an equilibrium distance of similar to 375 pm from the metal center to the hydroxyl oxygen. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：86 / 91

页数：6

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