Synthesis, structure, and quantum-chemical study of tricarbonyl(4-methoxybenzaldehyde)chromium(0)

被引：0
|
作者：
M. V. Zabalov
Yu. F. Oprunenko
A. V. Churakov
D. A. Lemenovskii
机构：
[1] Russian Academy of Sciences,Semenov Institute of Chemical Physics
[2] Moscow State University,Kurnakov Institute of General and Inorganic Chemistry
[3] Russian Academy of Sciences,undefined
来源：
Russian Journal of Inorganic Chemistry | 2009年 / 54卷
关键词：
Methoxy Group; Dioxolane; Tricarbonyl; Mutual Transformation; Bimetallic Complex;
D O I：
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中图分类号：
学科分类号：
摘要：
The structure of tricarbonyl(4-methoxybenzaldehyde)chromium(0) was studied by X-ray crystallography. The crystals are orthorhombic, space group P212121, a = 8.040(1) Å, b = 10.510(7) Å, c = 13.279(4) Å, V = 1122.1(8) Å3, Z = 4. Quantum-chemical calculations predict that this compound can exist in the gas phase as two stable conformers with almost the same energies. Their mutual transformations are examined using the density functional theory.
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页码：1236 / 1242
页数：6
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