二面角
咔唑
红外线的
分子
红外光谱学
粘结长度
分子几何学
材料科学
密度泛函理论
分子物理学
计算化学
结晶学
作者
Hui Li,Bing Guo,Kun Wang,Ming Yu Zhou
出处
期刊:Key Engineering Materials
日期:2022-01-04
卷期号:905: 117-121
标识
DOI:10.4028/www.scientific.net/kem.905.117
摘要
Using the quantum chemical density functional theory method in the Gaussian03W package, the spatial configuration of this compound is optimized by using B3LYP/6-31G(d) as the base group, in which the data of bond length, bond angle and spatial dihedral angle of the compound molecule are obtained. Based on the optimized stable structure, the infrared vibration frequency of the molecule is calculated, and the infrared spectrum is drawn. There is no imaginary frequency in the calculation results of frequency value, which indicates that the optimized configuration of 9-methacryloyl carbazole molecule is reasonable, and the peak position of infrared spectrum is assigned.
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