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Investigation of Ethynylfurans Using the Electron Propagator Theory

DSpace at IIT Bombay

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Field Value
 
Title Investigation of Ethynylfurans Using the Electron Propagator Theory
 
Creator SINGH, RK
MISHRA, MK
 
Subject molecular-orbital picture
detachment energies
ionization energies
greens-function
spectroscopy
breakdown
thiophene
anions
atoms
 
Description The first eleven vertical ionization energies of mono and diethynylfurans have been calculated using various electron propagator decouplings. Among all ethynylfurans, the pi-orbital interactions between ethynyl and furan moieties are found to be strongest in 2,5-diethynylfuran. Oxygen atom of the furan ring and carbon atoms of ethyne group play important role in stabilization/destabilization of HOMO/LUMO of ethynylfurans. Our results for energetic stability, dipole moment, HOMO-LUMO gap, ionization energies, and electron affinity indicate that 2-ethynylfuran among monoethynylfurans and 2,5-diethynylfuran among ethynylfurans may be useful precursors for the preparation of conducting polymers.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T09:22:55Z
2011-12-26T12:48:18Z
2011-12-27T05:48:35Z
2011-07-14T09:22:55Z
2011-12-26T12:48:18Z
2011-12-27T05:48:35Z
2009
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 113(51), 14150-14155
1089-5639
http://dx.doi.org/10.1021/jp9061626
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3919
http://hdl.handle.net/10054/3919
 
Language en