A THEORETICAL STUDY ON SOME (1,4)CYCLOPHANES


TÜRKER B. L. , Gumus S.

POLYCYCLIC AROMATIC COMPOUNDS, cilt.29, ss.103-122, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 29 Konu: 2
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1080/10406630902861411
  • Dergi Adı: POLYCYCLIC AROMATIC COMPOUNDS
  • Sayfa Sayıları: ss.103-122

Özet

(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.