Investigation of ethynylpyridines using the electron propagator theory
DSpace at IIT Bombay
View Archive InfoField | Value | |
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
|
|