一种乙醛酸-甲酸配合物的微波光谱与结构

IF 1.4 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Journal of Molecular Spectroscopy Pub Date : 2023-05-01 DOI:10.1016/j.jms.2023.111808

Adam M. Daly, Stephen G. Kukolich

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引用次数: 1

摘要

利用两台flygre - balle型脉冲波束傅立叶变换微波(FTMW)光谱仪在6-12 GHz频率范围内测量了第二种双氢键乙醛酸-甲酸氢键配合物的微波光谱。确定的旋转常数为:A = 4113.081(4)， B = 1026.9957(5)， C = 822.9584(6) MHz。采用不同基集的DFT和MP2计算方法，计算了乙醛酸-甲酸最低能二聚体的双氢键结构和旋转常数。M11/ def2QZVPP计算的第三低能量二聚体的旋转常数为A = 4248.7, C = 1031.4和C = 829.9 MHz，与实验值吻合较好。

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Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆

The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values.

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来源期刊

Journal of Molecular Spectroscopy 物理-光谱学

CiteScore

2.70

自引率

21.40%

发文量

审稿时长

29 days

期刊介绍： The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.