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Effect of substitution and cooperativity on the Cl-F blue shift in single-electron halogen-bonded H3C ยทยทยท ClF complex.
- Source :
-
Molecular Physics . 8/10/2010, Vol. 108 Issue 15, p2021-2026. 6p. 2 Diagrams, 2 Charts. - Publication Year :
- 2010
-
Abstract
- The effect of substitution and cooperativity on the blue shift of Cl-F stretch vibration in H3C ··· ClF complex has been studied with quantum chemical calculations at the UMP2(Full)/aug-cc-pVTZ level. The electron-withdrawing group (F atom) in the electron donor decreases the blue shift, whereas the electron-donating group (methyl group) in the electron donor cause it to increase. The cooperativity between two different types of halogen bonds in H3C ··· ClF ··· ClF complex enhances the strength of single-electron halogen bond and the blue shift. The natural bond orbital (NBO) and atoms in molecules (AIM) analyses have been performed for the halogen-bonded complexes. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 108
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 52700166
- Full Text :
- https://doi.org/10.1080/00268976.2010.503198