The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2024-08-28 DOI:10.1016/j.saa.2024.125059

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Abstract

The rotational spectrum of a binary molecular cluster consisting of 2,2,4,4-tetrafluoro-1,3-dithietane (C₂S₂F₄) and formaldehyde (H₂CO) was studied by means of high-resolution Fourier transform microwave spectroscopy in conjunction with quantum chemical calculations. One of the three isomers predicted at the B3LYP-D3(BJ)/def2-TZVP level of theory was successfully detected in the supersonic expansion. Theoretical analyses using the non-covalent interactions and natural bond orbital methods reveal that the observed isomer is primarily stabilized by one C=O⋯S chalcogen bond and two C−H⋯F hydrogen bonds. The distance between the oxygen atom of H₂CO and the nearest sulfur atom of C₂S₂F₄ within the observed isomer is 2.9260(1) Å and the angle ∠O⋯S−C is 161.83(1)°. The analysis utilizing the symmetry-adapted perturbation theory approach demonstrates that electrostatic interactions play a significant role in stabilizing the studied complex, with the contribution of dispersion interactions being comparable to that of electrostatic ones.

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羰基与硫的缩醛键相互作用：2,2,4,4-四氟-1,3-二硫杂环丁烷-甲醛络合物的旋转光谱研究

通过高分辨率傅立叶变换微波光谱和量子化学计算，研究了由 2,2,4,4-四氟-1,3-二硫杂环丁烷 (C2S2F4) 和甲醛 (H2CO) 组成的二元分子簇的旋转光谱。在 B3LYP-D3(BJ)/def2-TZVP理论水平下预测的三种异构体中，有一种在超音速膨胀中被成功检测到。利用非共价相互作用和自然键轨道方法进行的理论分析表明，所观察到的异构体主要通过一个 C=O⋯S 查尔根键和两个 C-H⋯F 氢键来稳定。在观察到的异构体中，H2CO 的氧原子与 C2S2F4 的最近硫原子之间的距离为 2.9260(1) Å，∠O⋯S-C 的夹角为 161.83(1)°。利用对称性适配扰动理论方法进行的分析表明，静电相互作用在稳定所研究的复合物方面起着重要作用，而分散相互作用的贡献与静电相互作用的贡献相当。

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来源期刊

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.

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