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1,4 - 二氨基蒽醌和1,5 - 二氯蒽醌的振动分析。傅里叶变换红外光谱、傅里叶变换拉曼光谱与量子力学标度联合研究。

Vibrational analysis of 1,4-diaminoanthraquinone and 1,5-dichloroanthraquinone. A joint FTIR, FT-Raman and scaled quantum mechanical study.

作者信息

Krishnakumar V, Xavier R John

机构信息

Department of Physics, Nehru Memorial College, Puthanampatti, Tiruchirappalli 621007, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2005 Jun;61(8):1799-809. doi: 10.1016/j.saa.2004.07.011.

Abstract

This work deals with the vibrational spectroscopy of 1,4-diaminoanthraquinone (1,4-DAAQ) and 1,5-dichloroanthraquinone (1,5-DCAQ). The mid and far FTIR and FT-Raman spectra were measured in the condensed state. The fundamental vibrational frequencies and intensity of the vibrational bands were evaluated using density functional theory (DFT) with the B3LYP functional and 6-31G* basis set. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Unambiguous vibrational assignment of all the fundamentals were made using the potential energy distribution (PED).

摘要

这项工作涉及1,4 - 二氨基蒽醌(1,4 - DAAQ)和1,5 - 二氯蒽醌(1,5 - DCAQ)的振动光谱。在凝聚态下测量了中红外和远红外傅里叶变换红外光谱(FTIR)以及傅里叶变换拉曼光谱(FT - Raman)。使用密度泛函理论(DFT),采用B3LYP泛函和6 - 31G*基组评估了振动带的基本振动频率和强度。借助基于缩放量子力学力场的简正坐标分析对振动光谱进行了解释。还根据计算出的强度预测了红外光谱和拉曼光谱。使用势能分布(PED)对所有基本振动进行了明确的振动归属。

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