Raman and ab initio study of intermolecular interactions in aniline

被引：10

作者：

Jumabaev, Abduvakhid ^{[1
]}

Khudaykulov, Bekzod ^{[1
]}

Doroshenko, Iryna ^{[2
]}

Hushvaktov, Hakim ^{[1
]}

Absanov, Ahmad ^{[1
]}

机构：

[1] Samarkand State Univ, Samarkand, Uzbekistan

[2] Taras Shevchenko Natl Univ Kyiv, Kiev, Ukraine

来源：

VIBRATIONAL SPECTROSCOPY | 2022年 / 122卷

关键词：

Aniline; Aromatic ring; Raman spectroscopy; Quantum chemical simulation; FORCE-FIELD; FT-IR; SPECTRA; LIQUID; AGGREGATION; SURFACE; DFT; POLYMERIZATION; MANIFESTATION; MOLECULES;

D O I：

10.1016/j.vibspec.2022.103422

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

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 ag-gregation 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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页数：6

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