Details
| Original language | English |
|---|---|
| Article number | 111409 |
| Journal | Journal of molecular spectroscopy |
| Volume | 376 |
| Early online date | 19 Dec 2020 |
| Publication status | Published - 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
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 376, 111409, 02.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The 2,2,4,4-tetrafluoro-1,3-dithietane⋯NH3 complex
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
N2 - 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.
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
UR - http://www.scopus.com/inward/record.url?scp=85098986522&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2020.111409
DO - 10.1016/j.jms.2020.111409
M3 - Article
AN - SCOPUS:85098986522
VL - 376
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
M1 - 111409
ER -