The 2,2,4,4-tetrafluoro-1,3-dithietane⋯NH3 complex: A rotational study reveals a N⋯σ-hole interaction

Research output: Contribution to journalArticleResearchpeer review

Authors

  • Xiaolong Li
  • Kevin G. Lengsfeld
  • Philipp Buschmann
  • Juan Wang
  • Jens Uwe Grabow
  • Qian Gou
  • Gang Feng

External Research Organisations

  • Chongqing University
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Details

Original languageEnglish
Article number111409
JournalJournal of molecular spectroscopy
Volume376
Early online date19 Dec 2020
Publication statusPublished - Feb 2021

Abstract

Six isotopologues of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯ammonia complex were characterized by rotational spectroscopy. Accurate molecular structures of the observed dimer were obtained combining quantum chemical calculations and experimental results employing Kraitchman's equations. To further investigate the non-covalent interactions between the two subunits, the nuclear quadrupole hyperfine structure was analyzed and interpreted. Additionally, natural bond orbital and non-covalent interactions analyses were applied. A N⋯S σ-hole interaction characterizes the structure of the observed complex.

Keywords

    Chalcogen bond, Molecular structure, Non-covalent interactions, Rotational spectroscopy, σ-hole interaction

ASJC Scopus subject areas

Cite this

The 2,2,4,4-tetrafluoro-1,3-dithietane⋯NH3 complex: A rotational study reveals a N⋯σ-hole interaction. / Li, Xiaolong; Lengsfeld, Kevin G.; Buschmann, Philipp et al.
In: Journal of molecular spectroscopy, Vol. 376, 111409, 02.2021.

Research output: Contribution to journalArticleResearchpeer review

Li X, Lengsfeld KG, Buschmann P, Wang J, Grabow JU, Gou Q et al. The 2,2,4,4-tetrafluoro-1,3-dithietane⋯NH3 complex: A rotational study reveals a N⋯σ-hole interaction. Journal of molecular spectroscopy. 2021 Feb;376:111409. Epub 2020 Dec 19. doi: 10.1016/j.jms.2020.111409
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abstract = "Six isotopologues of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯ammonia complex were characterized by rotational spectroscopy. Accurate molecular structures of the observed dimer were obtained combining quantum chemical calculations and experimental results employing Kraitchman's equations. To further investigate the non-covalent interactions between the two subunits, the nuclear quadrupole hyperfine structure was analyzed and interpreted. Additionally, natural bond orbital and non-covalent interactions analyses were applied. A N⋯S σ-hole interaction characterizes the structure of the observed complex.",
keywords = "Chalcogen bond, Molecular structure, Non-covalent interactions, Rotational spectroscopy, σ-hole interaction",
author = "Xiaolong Li and Lengsfeld, {Kevin G.} and Philipp Buschmann and Juan Wang and Grabow, {Jens Uwe} and Qian Gou and Gang Feng",
note = "Funding Information: This work was supported by Chongqing University. X.L. and J.W. also thank the China Scholarship Council (CSC) for the financial support. K.G.L. gratefully acknowledges the Fonds der Chemischen Industrie for a Ph.D. fellowship. We thank Dr. Vadim Ilyushin for his helpful discuss on the large amplitude motion of NH 3 . ",
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T2 - A rotational study reveals a N⋯σ-hole interaction

AU - Li, Xiaolong

AU - Lengsfeld, Kevin G.

AU - Buschmann, Philipp

AU - Wang, Juan

AU - Grabow, Jens Uwe

AU - Gou, Qian

AU - Feng, Gang

N1 - Funding Information: This work was supported by Chongqing University. X.L. and J.W. also thank the China Scholarship Council (CSC) for the financial support. K.G.L. gratefully acknowledges the Fonds der Chemischen Industrie for a Ph.D. fellowship. We thank Dr. Vadim Ilyushin for his helpful discuss on the large amplitude motion of NH 3 .

PY - 2021/2

Y1 - 2021/2

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AB - Six isotopologues of the 2,2,4,4-tetrafluoro-1,3-dithietane⋯ammonia complex were characterized by rotational spectroscopy. Accurate molecular structures of the observed dimer were obtained combining quantum chemical calculations and experimental results employing Kraitchman's equations. To further investigate the non-covalent interactions between the two subunits, the nuclear quadrupole hyperfine structure was analyzed and interpreted. Additionally, natural bond orbital and non-covalent interactions analyses were applied. A N⋯S σ-hole interaction characterizes the structure of the observed complex.

KW - Chalcogen bond

KW - Molecular structure

KW - Non-covalent interactions

KW - Rotational spectroscopy

KW - σ-hole interaction

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