Molecular Structure of Diphenylamine by Gas-Phase Electron Diffraction and Quantum Chemistry

被引：0
|
作者：
V. A. Naumov
M. A. Tafipol'skii
A. V. Naumov
S. Samdal
机构：
[1] Russian Academy of Sciences,Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center
[2] Ruhr University,Institute of Inorganic Chemistry
[3] University of Oslo,undefined
来源：
Russian Journal of General Chemistry | 2005年 / 75卷
关键词：
Molecular Structure; Bond Length; Density Functional Theory; Geometric Parameter; Electronic State;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Geometric parameters of the diphenylamine molecule were determined by gas-phase electron diffraction and quantum-chemical calculations. By gas-phase electron diffraction, the molecule has an asymmetric structure with torsion angles about N-C bonds of −45.6(23)° and 173.4(46)°, which agrees with RHF/6-31G** calculations. Density functional theory (DFT) calculations at the B3LYP/6-31G** level of theory lead to a C2 molecular conformation in the ground electronic state. The principal experimental geometric parameters are as follows: bond lengths: C-N 1.417(1), C-Cav 1.403(1) Å; and bond angles: CNC 123.9(5)°, and NCC 121.5° (assumed) and 116.4°.
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页码：923 / 932
页数：9
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