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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/8557

Title: Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes
Authors: SINGH, RK
MISHRA, MK
Keywords: positive electrodes
detachment energies
solar-cells
polymers
derivatives
adducts
anions
Issue Date: 2009
Publisher: INDIAN ACAD SCIENCES
Citation: JOURNAL OF CHEMICAL SCIENCES, 121(5), 867-872
Abstract: 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.
URI: 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
ISSN: 0253-4134
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