Details
| Original language | English |
|---|---|
| Pages (from-to) | 3907-3913 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 12 |
| Issue number | 16 |
| Early online date | 16 Apr 2021 |
| Publication status | Published - 29 Apr 2021 |
Abstract
Besides its typical halogen donor behavior (exhibiting a Cl σ-hole) in forming Cl···B halogen bonds (B is an electron-rich region), CF3Cl reveals a new interaction site in its complex with CO2 when explored by rotational spectroscopy. Experimental evidence and theoretical analyses point out irrefutably that CF3Cl prefers to link to CO2 through its Cl "equatorial belt"consisting of the lone pairs of the Cl atom, resulting in a C···Cl tetrel bond. In addition, a secondary plausible C···O tetrel bond and a F···O halogen bond might contribute to the relative orientation of the moieties forming the complex. The effects of the Cl "equatorial belt"present in perhalogenated molecules, such as CF3Cl, have been hitherto overlooked in describing the origin of noncovalent interactions. That left a significant void that the present study tries to fill by outlining its importance.
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of Physical Chemistry Letters, Vol. 12, No. 16, 29.04.2021, p. 3907-3913.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Chlorine “Equatorial Belt” Activation of CF3Cl by CO2
T2 - The C···Cl Tetrel Bond Dominance in CF3Cl−CO2
AU - Zheng, Yang
AU - Herbers, Sven
AU - Gou, Qian
AU - Caminati, Walther
AU - Grabow, Jens Uwe
N1 - Funding Information: We are grateful for the financial support from the National Natural Science Foundation of China (Grant No. 22073013), Fundamental Research Funds for the Central Universities (Grant No. 2020CDJXZ002), Graduate Research and Innovation Foundation of Chongqing, China (Grant No. CYB20043), and Natural Science Foundation of Chongqing, China (Grant No. cstc2018jcyjAX0050).
PY - 2021/4/29
Y1 - 2021/4/29
N2 - Besides its typical halogen donor behavior (exhibiting a Cl σ-hole) in forming Cl···B halogen bonds (B is an electron-rich region), CF3Cl reveals a new interaction site in its complex with CO2 when explored by rotational spectroscopy. Experimental evidence and theoretical analyses point out irrefutably that CF3Cl prefers to link to CO2 through its Cl "equatorial belt"consisting of the lone pairs of the Cl atom, resulting in a C···Cl tetrel bond. In addition, a secondary plausible C···O tetrel bond and a F···O halogen bond might contribute to the relative orientation of the moieties forming the complex. The effects of the Cl "equatorial belt"present in perhalogenated molecules, such as CF3Cl, have been hitherto overlooked in describing the origin of noncovalent interactions. That left a significant void that the present study tries to fill by outlining its importance.
AB - Besides its typical halogen donor behavior (exhibiting a Cl σ-hole) in forming Cl···B halogen bonds (B is an electron-rich region), CF3Cl reveals a new interaction site in its complex with CO2 when explored by rotational spectroscopy. Experimental evidence and theoretical analyses point out irrefutably that CF3Cl prefers to link to CO2 through its Cl "equatorial belt"consisting of the lone pairs of the Cl atom, resulting in a C···Cl tetrel bond. In addition, a secondary plausible C···O tetrel bond and a F···O halogen bond might contribute to the relative orientation of the moieties forming the complex. The effects of the Cl "equatorial belt"present in perhalogenated molecules, such as CF3Cl, have been hitherto overlooked in describing the origin of noncovalent interactions. That left a significant void that the present study tries to fill by outlining its importance.
UR - http://www.scopus.com/inward/record.url?scp=85105046288&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.1c00837
DO - 10.1021/acs.jpclett.1c00837
M3 - Article
C2 - 33861087
AN - SCOPUS:85105046288
VL - 12
SP - 3907
EP - 3913
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 16
ER -