Microwave spectrum and substitution structure of syn thiobenzoic acid
Microwave spectrum and substitution structure of syn thiobenzoic acid
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顺式硫代苯甲酸的微波谱和取代结构
DOI：
10.1016/j.jms.2023.111787
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发表时间：
2023
影响因子：
1.4
通讯作者：
Leopold, Kenneth R.
中科院分区：
文献类型：
--
作者：
Reynolds, Aaron J.;Leopold, Kenneth R.
本文用傅里叶变换微波光谱法在超音速射流中观测了硫代苯甲酸（C_6H_5COSH）同分异构体的转动光谱。所有涉及13 C的单取代同位素体，以及18 O、33 S、34 S和−SD衍生物的光谱也被记录下来。同位素数据已被用来推导分子框架的结构参数。在M06 -2X/6-311++G（d，p）水平上与密度泛函理论的计算结果进行了比较，两者吻合良好.该分子是平面的平衡几何形状，并计算出的SH组的平面外扭转的能量分布。未观察到反构象，这与计算结果一致，计算结果表明反构象的能量比同构象高2.6千卡/摩尔。
The rotational spectrum of thesynconformer of thiobenzoic acid (C6H5COSH) has been observed by Fourier transform microwave spectroscopy in a supersonic jet. Spectra of all singly-substituted isotopologues involving13C, as well as the18O,33S,34S, and −SD derivatives have also been recorded. The isotopic data have been used to derive structural parameters of the molecular frame. The results are compared with density functional theory calculations at theM06-2X/6-311++G(d,p) level and show excellent agreement. The molecule is planar at the equilibrium geometry, and calculations of the energy profile for out-of-plane torsion of the SH group are presented. Theanticonformer was not observed, consistent with calculations which indicate that it lies 2.6 kcal/mol higher in energy than thesynform.