期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 51, 页码 14150-14155出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9061626
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资金
- Department of Science and Technology, India [SR/S1/PC-30/2006]
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.
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