Journal
JOURNAL OF ORGANOMETALLIC CHEMISTRY
Volume 643, Issue -, Pages 194-201Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/S0022-328X(01)01274-8
Keywords
phosphole oligomers; ab initio calculations; pi-conjugation; interannular rotation; energy gaps; vertical ionization energies
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The influence of cyclic pi-conjugation and interannular rotation on the vertical ionization energies and energy gaps of phosphole oligomers has theoretically been investigated which provided some useful structure-property relationships. While vertical ionization energies were obtained from negative HOMO-energies using the Hartree-Fock method, energy gaps were calculated using a DFT/hybrid method (B3LYP). Combination of geometric (JULG and d(Cx)) and magnetic (NICS) criteria gives a qualitative indication about the competition between the cyclic- and the carbon backbone pi-conjugation. Results of this preliminary theoretical study suggest that phosphole oligomers have interesting tunable electronic properties. (C) 2002 Elsevier Science B.V. All rights reserved.
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