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|Title: ||Theoretical investigation of in-plane hydrogen-bonded complexes of ammonia with partially substituted fluorobenzenes|
|Authors: ||SINGH, PC|
|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.|
|Appears in Collections:||Article|
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