Singh, Raman K. ; Mishra, Manoj K. (2009) Investigation of ethynylfurans using the electron propagator theory Journal of Physical Chemistry A, 113 (51). pp. 14150-14155. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp9061626
Related URL: http://dx.doi.org/10.1021/jp9061626
Abstract
The first eleven vertical ionization energies of mono and diethynylfurans have been calculated using various electron propagator decouplings. Among all ethynylfurans, the π-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.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Chemical Society. |
ID Code: | 20283 |
Deposited On: | 20 Nov 2010 14:44 |
Last Modified: | 08 Jun 2011 04:29 |
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