醋酸-苯甲醛溶液：傅立叶变换红外光谱研究、DFT、等表面、NBO 和 QTAIM 分析

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-10-02 DOI:10.1016/j.chemphys.2024.112475

P. Mounica , R. Shanmugam , S. Latha , K. Ramya , P. Naga Nandhini , J. Helen Ratna Monica , A. Elangovan , G. Arivazhagan

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引用次数: 0

摘要

记录了纯醋酸 (AcOH)、苯甲醛 (PhCHO) 及其二元溶液在不同浓度下的傅立叶变换红外光谱 (FTIR)。利用 B3LYP/6-311++G (d, p) 功能进行了密度泛函理论（DFT）计算，并对 AcOH、PhCHO 及其复合物在气相中的二聚体进行了等值面、天然键轨道分析（NBO）和分子中原子量子理论（QTAIM）分析。通过分析傅立叶变换红外光谱和 DFT 计算结果，确定了液态 AcOH/PhCHO 中的二聚体以及二元溶液中的 PhCHO-AcOH 复合物。液态 AcOH 由具有不同相互作用方案的九个封闭二聚体组成。AcOH 或 PhCHO 振动带的频率偏移表明在二元溶液中形成了 1:1 （PhCHO:AcOH）和 1:2 复合物。即使在 1:3/3:1 的二元溶液中也存在 1:2 复合物，这表明 AcOH 二聚体在稀释溶液中保持稳定。

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Acetic acid-benzaldehyde solutions: FTIR studies, DFT, isosurface, NBO and QTAIM analyses

Fourier Transform Infrared (FTIR) spectra of pure Acetic acid (AcOH), Benzaldehyde (PhCHO) and their binary solutions at various concentration have been recorded. Density functional theory (DFT) calculations using the functional B3LYP/6-311++G (d, p), isosurface, natural bond orbital analysis (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been performed on dimers of AcOH, PhCHO and their complexes in gas phase. The results of FTIR and DFT calculations have been analysed to identify the dimers present in liquid AcOH/PhCHO and the PhCHO-AcOH complexes present in the binary solutions. The liquid AcOH consists of closed nine dimers with the different interaction schemes. The frequency shift suffered by vibrational bands of AcOH or PhCHO suggest the formation of 1:1 (PhCHO:AcOH) and 1:2 complexes in the binary solutions. The 1:2 complex exist even in 1:3/3:1 binary solution and this indicates that the AcOH dimers remains stable in the diluted solutions.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.