A Combined Spectroscopic and ab Initio Investigation of Phenylacetylene-Methylamine Complex. Observation of sigma and pi Type Hydrogen-Bonded Configurations and Fluorescence Quenching by Weak C-H center dot center dot center dot N Hydrogen Bonding

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A Combined Spectroscopic and ab Initio Investigation of Phenylacetylene-Methylamine Complex. Observation of sigma and pi Type Hydrogen-Bonded Configurations and Fluorescence Quenching by Weak C-H center dot center dot center dot N Hydrogen Bonding

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Title: A Combined Spectroscopic and ab Initio Investigation of Phenylacetylene-Methylamine Complex. Observation of sigma and pi Type Hydrogen-Bonded Configurations and Fluorescence Quenching by Weak C-H center dot center dot center dot N Hydrogen Bonding
Author: MAITY, S; DEY, A; PATWARI, GN; KARTHIKEYAN, S; KIM, KS
Abstract: Two distinct isomers for the binary complex between phenylacetylene and methylamine were observed. The first complex is characterized by the presence of a C-H center dot center dot center dot N hydrogen bond between the acetylenic C-H group and the N atom of methylamine. In the second complex the N-H group of methylamine interacts with the pi electron density of the benzene ring accompanied by a peripheral interaction between the methyl C-H group and the pi electron density of the C C bond. Stabilization energies and Gibbs free energies at the complete basis set (CBS) limit of the coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] suggest that while the C-H center dot center dot center dot N hydrogen bonded complex is the global minimum, the N-H center dot center dot center dot pi hydrogen bonded complex is a high energy local minimum. The formation of the N-H center dot center dot center dot pi complex could be related to kinetic trapping or higher accessibility. Comparison of the laser induced fluorescence (LIF) excitation and the one-color-resonant two-photon ionization (1C-R2PI) spectra suggests that formation of C-H center dot center dot center dot N hydrogen bonding leads to fluorescence quenching in phenylacetylene, most probably due to dipolar coupling in the excited state. The binary complex between the phenylacetylene and methylamine shows interesting isomer-dependent fluorescent properties.
URI: http://dx.doi.org/10.1021/jp105439y
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3681
http://hdl.handle.net/10054/3681
Date: 2010


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