title: Investigation of ethynylfurans using the electron propagator theory.
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.
authors: Department of Chemistry, Indian Institute of Technology Bombay, Powai-400 076 India.
authors: Raman K
authors: RK
authors: Singh
authors: Manoj K
authors: MK
authors: Mishra
mesh_terms: D000114:Acetylene / Q000031:analogs & derivatives* / Q000737:chemistry*; D000465:Algorithms; D000480:Alkynes / Q000737:chemistry*; D055598:Chemical Phenomena; D004553:Electric Conductivity; D004581:Electronics; D004583:Electrons; D005663:Furans / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure
chemical_list: D000480:Alkynes; D005663:Furans; D000114:Acetylene