A THEORETICAL STUDY ON SOME (1,4)CYCLOPHANES

Date

2009-01-01

Author

Türker, Burhan Lemi
Gumus, Selcuk

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(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.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/57959

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406630902861411

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker and S. Gumus, “A THEORETICAL STUDY ON SOME (1,4)CYCLOPHANES,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 103–122, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57959.