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Binary complexes of tertiary amines with phenylacetylene. Dispersion wins over electrostatics

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Title Binary complexes of tertiary amines with phenylacetylene. Dispersion wins over electrostatics
 
Creator MAITY, S
PATWARI, GN
KARTHIKEYAN, S
KIM, KS
 
Subject ultraviolet double-resonance
basis-set limit
benzene dimer
molecular recognition
interaction energies
ch/pi interaction
spectroscopy
clusters
stabilization
nanotubes
 
Description The structures of the binary complexes between phenylacetylene and several tertiary amines viz., triethylamine, 1-ethylpiperidine, 1-ethylpiperazine, 1-azabicyclo[2.2.2]octane, and 1,4-diazabicyclo[2.2.2]octane were inferred using infrared-optical double resonance spectroscopy. The IR spectra in the acetylenic C-H stretching region clearly rule out the formation of electrostatic dominated C-H center dot center dot center dot N hydrogen bonded complexes. The IR spectra also point to the fact that all the five tertiary amines interact with the extended pi electron density of the phenylacetylene moiety, leading to the formation of multidentate C-H center dot center dot center dot pi hydrogen bonded complexes. Additionally a very weak electrostatic C-H center dot center dot center dot N hydrogen bond enhances the stability of the complex marginally. The multidentate C-H center dot center dot center dot pi hydrogen bonded complexes are stabilized by a substantial contribution from the dispersion energy.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2011-08-27T14:11:08Z
2011-12-26T12:57:57Z
2011-12-27T05:46:26Z
2011-08-27T14:11:08Z
2011-12-26T12:57:57Z
2011-12-27T05:46:26Z
2010
 
Type Article
 
Identifier PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12(23), 6150-6156
1463-9076
http://dx.doi.org/10.1039/b918013c
http://dspace.library.iitb.ac.in/xmlui/handle/10054/11684
http://hdl.handle.net/10054/11684
 
Language en