Matrix-isolation IR spectroscopy and quantum chemical characterisation of SOCl2 and [SOCl2 HCl] clusters

IF 3.1 3区 化学 Q3 CHEMISTRY, PHYSICAL
Heena Charaya, Amrita Chakraborty, Shamik Chakraborty
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引用次数: 0

Abstract

The IR spectra of thionyl chloride (SOCl2) are reported for the first time under matrix-isolation conditions in argon and nitrogen matrices, focusing on symmetric and antisymmetric
stretching, and
stretching modes. Spontaneous hydrolysis of SOCl2 to SO2 and HCl is observed, as evidenced by distinct IR peaks. Two conformers of
and three conformers of [
] have been identified on their respective potential energy surfaces. The formation of two dimer conformers is confirmed by characteristic SOCl2 modes, while the formation of three [
] clusters is confirmed by red-shifts in the HCl stretching frequency mode.

Abstract Image

SOCl2和[SOCl2 HCl]簇的基质分离红外光谱和量子化学表征
本文首次报道了亚硫酰氯(SOCl2)在氩气和氮气基质隔离条件下的红外光谱,重点研究了对称和反对称拉伸以及拉伸模式。观察到SOCl2自发水解为SO2和HCl,并有明显的红外峰。[]的两个构象和三个构象在它们各自的势能面上被识别出来。两个二聚体构象的形成是由SOCl2的特征模式证实的,而三个[]簇的形成是由HCl伸展频率模式的红移证实的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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