Spectroscopic Calculation of CH Bond Dissociation Energies for Aliphatic Nitriles

被引：0
|
作者：
L. A. Gribov
I. A. Novakov
A. I. Pavlyuchko
V. V. Korolkov
B. S. Orlinson
机构：
[1] V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry,
[2] Volgograd State Technical University,undefined
来源：
Journal of Structural Chemistry | 2004年 / 45卷
关键词：
anharmonic calculation; bond dissociation energies; reactivity; intermolecular complexes; nitriles;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The CH bond dissociation energies were calculated spectroscopically for acetonitrile, propionitrile, isobutyronitrile, and trimethylacetonitrile from the fundamental absorption bands in the anharmonic approximation using the variational technique with the Morse-harmonic basis set. A similar calculation was carried out for various associates of acetonitrile. Due to this, CH bond dissociation energies were determined for the liquid state of acetonitrile.
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页码：771 / 777
页数：6
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