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Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes

DSpace at IIT Bombay

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Field Value
 
Title Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes
 
Creator SINGH, RK
MISHRA, MK
 
Subject positive electrodes
detachment energies
solar-cells
polymers
derivatives
adducts
anions
thiophenic conjugated polymers
electron propagator
ionization energy
dyson orbital, pi electron density
 
Description Results from different decouplings of the electron propagator theory using MP2/6-311g (2df, 2p) and MP2/6-311++g (2df, 2p) optimized geometries have been performed to investigate first eight vertical ionization energies and the corresponding Dyson orbitals. The results computed are in good agreement with experimental ionization energies and help clear the ambiguities of experimental photoelectron spectrum (PES) assignments. Detailed examination of the pi-orbital density distribution of Dyson orbitals provides clarity in PES assignments and new insights about the topology of ring pi and ethynyl pi (c-c) electron density distribution which may be tapped for improved nonlinear optical/electrochemical response from the thiophenic conjugated polymers.
 
Publisher INDIAN ACAD SCIENCES
 
Date 2011-08-01T22:00:40Z
2011-12-26T12:53:31Z
2011-12-27T05:39:46Z
2011-08-01T22:00:40Z
2011-12-26T12:53:31Z
2011-12-27T05:39:46Z
2009
 
Type Article
 
Identifier JOURNAL OF CHEMICAL SCIENCES, 121(5), 867-872
0253-4134
http://dx.doi.org/10.1007/s12039-009-0102-z
http://dspace.library.iitb.ac.in/xmlui/handle/10054/8557
http://hdl.handle.net/10054/8557
 
Language en