A THEORETICAL STUDY ON SOME (1,4)CYCLOPHANES


Turker L., Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, vol.29, no.2, pp.103-122, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 29 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1080/10406630902861411
  • Title of Journal : POLYCYCLIC AROMATIC COMPOUNDS
  • Page Numbers: pp.103-122

Abstract

(1, 4)cyclophanes having either two butadiene bridges, or a butadiene bridge and a cyclobutene ring or two cyclobutene rings at the bridge positions have been considered for restricted Hartree-Fock, MP2 and DFT (B3LYP/6-31G(d,p)) level type calculations. Various molecular orbital energies, thermodynamic properties, IR frequencies etc. have been obtained and discussed. Also NICS calculations for the phane decks have been performed.