The molecular structure of N-methylsuccinimide studied by gas-phase electron diffraction (GED) and quantum-chemical methods

被引：0
|
作者：
Natalja Vogt
Yuri V. Vishnevskiy
Arkadii A. Ivanov
Jürgen Vogt
Lev V. Vilkov
机构：
[1] Universitat Ulm,Department of Chemistry
[2] Moscow State University,undefined
来源：
Russian Journal of Physical Chemistry A, Focus on Chemistry | 2008年 / 82卷
关键词：
Succinic Anhydride; Sector Function; Nozzle Temperature; Tetramethylurea; Vibrational Correction;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The molecular structure of N-methylsuccinimide was studied by the GED method at a nozzle temperature of 69–73°C. Anharmonic vibrational corrections to thermal-average ra bond lengths, Δ(ra − re), were calculated using the quadratic and cubic force constants from B3LYP/6-31G(df, p) calculations. The molecular skeleton was found to be planar within measurement errors. Some structural effects were likely caused by the conjugation of the N atom with two C=O bonds. The equilibrium geometric parameters derived from the experimental data and those from MP2/cc-pVTZ(seg-opt) calculations were in close agreement.
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页码：2286 / 2292
页数：6
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