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|Title: ||Investigation of Ethynylfurans Using the Electron Propagator Theory|
|Authors: ||SINGH, RK|
|Keywords: ||molecular-orbital picture|
|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.|
|Appears in Collections:||Article|
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