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Investigation of ethynylpyridines using the electron propagator theory

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Title Investigation of ethynylpyridines using the electron propagator theory
 
Creator SINGH, RK
MISHRA, MK
 
Subject vertical ionization energies
ethynylpyridines
electron propagator decouplings
HOMO
LUMO
dipole moment
electron affinity
VERTICAL IONIZATION ENERGIES
HIGH COLORATION EFFICIENCY
ELECTROCHROMIC DEVICES
DETACHMENT ENERGIES
CONJUGATED POLYMERS
TAUTOMERIC FORMS
DYSON ORBITALS
GREEN
SYSTEMS
WINDOWS
 
Description The optimized geometry, dipole moment, and HOMO-LUMO gap for three monoethynylpyridines and six diethynylpyridines have been computed using DFT/B3LYP/6-311++g(3df,3p) level of theory, and the first 11 vertical ionization energies and electron affinity of these compounds have been calculated using various electron propagator decouplings. The outer valence Green's function approximant of the electron propagator theory offers closest agreement with experimental photoelectron spectrum, and the results for structural suitability, dipole moment, HOMO-LUMO gap, ionization energies, and electron affinity indicate that 2-ethynylpyridine among monoethynylpyridines and 2,6-diethynylpyridine among diethynylpyridines may be useful precursors for the preparation of conducting polymers. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:426-439, 2012
 
Publisher WILEY-BLACKWELL
 
Date 2014-10-15T07:59:17Z
2014-10-15T07:59:17Z
2012
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112(2)426-439
http://dx.doi.org/10.1002/qua.22537
http://dspace.library.iitb.ac.in/jspui/handle/100/14626
 
Language en