拉曼光谱
分子间力
三聚体
苯胺
四聚体
从头算
二聚体
单体
分子
化学
计算化学
从头算量子化学方法
物理化学
分子振动
结晶学
有机化学
聚合物
光学
酶
物理
作者
А. Jumabaev,Bekzod Khudaykulov,I. Doroshenko,H. Hushvaktov,А. Absanov
标识
DOI:10.1016/j.vibspec.2022.103422
摘要
Intermolecular interaction in liquid aniline is analyzed by methods of polarized Raman spectroscopy and ab initio quantum chemical simulation. Optimal geometry of a monomer, dimer, trimer and tetramer of aniline molecules, as well as their vibrational spectra were calculated by DFT method at B3LYP/6–311+G(2d,p) level of theory. The complexity of Raman bands at 996 and 1029 cm−1 is considered as an evidence of molecular aggregation in liquid aniline. The presence of molecular aggregates is confirmed by a high-frequency shift of the Raman band of C–N stretching vibrations.
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