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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/11736

Title: Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C-H center dot center dot center dot pi interactions
Authors: MAITY, S
SEDLAK, R
HOBZA, P
PATWARI, GN
Keywords: density-functional theory
ultraviolet double-resonance
perturbation-theory approach
benzene dimer
interaction energies
ch/pi interaction
convergence
protein
bonds
Issue Date: 2009
Publisher: ROYAL SOC CHEMISTRY
Citation: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(42), 9738-9743
Abstract: The structure of the binary complex between phenylacetylene and borane-trimethylamine has been elucidated using IR-UV double resonance spectroscopy in combination with high level ab initio calculations at the CCSD(T) level. Borane-trimethylamine interacts primarily through multiple C-H center dot center dot center dot pi interactions with the p electron density of the benzene ring in phenylacetylene. CCSD(T) level calculations provide reliable estimates for the interaction energy and free energy, which are in accord with the experimental observations. The DFT-SAPT calculations point out that the dispersion interaction plays a major role in the formation of the experimentally observed complex, along with a sizable contribution from electrostatics.
URI: http://dx.doi.org/10.1039/b911926d
http://dspace.library.iitb.ac.in/xmlui/handle/10054/11736
http://hdl.handle.net/10054/11736
ISSN: 1463-9076
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