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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4126

Title: Theoretical investigation of in-plane hydrogen-bonded complexes of ammonia with partially substituted fluorobenzenes
Authors: SINGH, PC
RAY, M
PATWARI, GN
Keywords: center-dot-o
ab-initio
intermolecular interactions
1,2,4,5-tetrafluorobenzene clusters
hexafluorobenzene interaction
infrared-spectroscopy
pi-systems
fluorine
methanol
water
Issue Date: 2007
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 111(14), 2772-2777
Abstract: Systematic investigation of in-plane hydrogen-bonded complexes of ammonia with partially substituted fluorobenzenes has revealed that fluorobenzene, difluorobenzene, and trifluorobenzene favor formation of cyclic complexes with a C-H center dot center dot center dot N-H center dot center dot center dot F-C binding motif. On the other hand, tetrafluorobenzene and pentafluorobenzene favor formation of linear C-H center dot center dot center dot N hydrogen-bonded complexes. The complete absence of exclusively linear N-H center dot center dot center dot F hydrogen-bonded complexes for the entire series indicates that C-F bond in fluorobenzenes is a reluctant hydrogen-bond acceptor. However, fluorine does hydrogen bond when cooperatively stabilized with C-H center dot center dot center dot N hydrogen bonds for the lower fluoro analogues. The propensity of fluorobenzenes to adapt to the C-H center dot center dot center dot N-H center dot center dot center dot F-C binding motif decreases with the progressive fluorination of the benzene ring and disappears completely when benzene ring is substituted with five or more fluorine atoms.
URI: http://dx.doi.org/10.1021/jp0690087
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4126
http://hdl.handle.net/10054/4126
ISSN: 1089-5639
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