2-（2'-吡啶基）咪唑在固体和溶液中的振动谱：实验和量子化学计算

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY

Moscow University Chemistry Bulletin Pub Date : 2025-04-16 DOI:10.3103/S0027131424700482

V. M. Senyavin, G. M. Kuramshina

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引用次数: 0

摘要

研究了固体状态下2-（2′-吡啶基）咪唑（2PI）的红外光谱和拉曼光谱，以及在四氯化碳和二氯甲烷溶液中的红外光谱。量子化学计算的2PI分子和它的一些簇在几个理论水平上完成。在对实验数据和模拟数据进行联合分析的基础上，考虑到分子间氢键形成的可能性，对光谱进行了解释。

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Vibrational Spectra of 2-(2'-Pyridyl)imidazole in a Solid and Solutions: Experiment and Quantum-Chemistry Calculations

FT-infrared and Raman spectra of 2-(2'-pyridyl)imidazole (2PI) in the solid state, as well as FTIR solutions spectra in carbon tetrachloride and dichloromethane, are investigated. Quantum-chemical calculations of the 2PI molecule and some of its clusters are fulfilled within several theory levels. Based on the joint analysis of the experimental and simulated data, the spectra are interpreted, taking into consideration the possibility of the formation of intermolecular hydrogen bonds.

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来源期刊

Moscow University Chemistry Bulletin CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

1.30

自引率

14.30%

发文量

期刊介绍： Moscow University Chemistry Bulletin is a journal that publishes review articles, original research articles, and short communications on various areas of basic and applied research in chemistry, including medical chemistry and pharmacology.