Specificity of internal rotation in aldehydes with three-membered rings

被引：2
|
作者：
Bataev, Vadim A. [1 ]
Styopin, Sergey S. [1 ]
机构：
[1] M V Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia
来源：
MENDELEEV COMMUNICATIONS | 2023年 / 33卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
three-membered rings; aldehydes; internal rotation; anharmonic vibrations; kinematic interaction; AB-INITIO; 3-CYCLOPROPENECARBOXALDEHYDE; FLUORIDE;
D O I：
10.1016/j.mencom.2023.04.037
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The results of anharmonic calculations of low-frequency vibrations of aldehyde molecules containing a three -membered cycle with a p-bond are presented. The theoretical exploration of the conformational behavior and geometrical structure of two related molecules is carried out and potential energy surface sections along the coordinates of internal rotation and non-planar vibration close in frequency are constructed and analyzed. The possibility of kinematic coupling of these two vibrations and the complexity of their forms are especially considered.
引用
收藏
页码：416 / 418
页数：3
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