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POLYCYCLIC AROMATIC COMPOUNDS, vol.29, no.2, pp.103-122, 2009 (SCI-Expanded)
(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.