{"title":"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","authors":"","doi":"10.1016/j.saa.2024.125059","DOIUrl":null,"url":null,"abstract":"<div><p>The rotational spectrum of a binary molecular cluster consisting of 2,2,4,4-tetrafluoro-1,3-dithietane (C<sub>2</sub>S<sub>2</sub>F<sub>4</sub>) and formaldehyde (H<sub>2</sub>CO) 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 H<sub>2</sub>CO and the nearest sulfur atom of C<sub>2</sub>S<sub>2</sub>F<sub>4</sub> 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.</p></div>","PeriodicalId":433,"journal":{"name":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex\",\"authors\":\"\",\"doi\":\"10.1016/j.saa.2024.125059\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The rotational spectrum of a binary molecular cluster consisting of 2,2,4,4-tetrafluoro-1,3-dithietane (C<sub>2</sub>S<sub>2</sub>F<sub>4</sub>) and formaldehyde (H<sub>2</sub>CO) 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 H<sub>2</sub>CO and the nearest sulfur atom of C<sub>2</sub>S<sub>2</sub>F<sub>4</sub> 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.</p></div>\",\"PeriodicalId\":433,\"journal\":{\"name\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-08-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1386142524012253\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"SPECTROSCOPY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386142524012253","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
The carbonyl-sulfur chalcogen bonding interaction: Rotational spectroscopic study of the 2,2,4,4-tetrafluoro-1,3-dithietane···formaldehyde complex
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.
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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