Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/xmlui/handle/10054/3919
Title: Investigation of Ethynylfurans Using the Electron Propagator Theory
Authors: SINGH, RK
MISHRA, MK
Keywords: Molecular-Orbital Picture
Detachment Energies
Ionization Energies
Greens-Function
Spectroscopy
Breakdown
Thiophene
Anions
Atoms
Issue Date: 2009
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 113(51), 14150-14155
Abstract: 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.
URI: http://dx.doi.org/10.1021/jp9061626
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3919
http://hdl.handle.net/10054/3919
ISSN: 1089-5639
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