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A Theoretical Study on Some (1,4)cyclophanes

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Date

2009

Journal Title

Journal ISSN

Volume Title

Publisher

Taylor & Francis Ltd

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.

Description

Gumus, Selcuk/0000-0002-8628-8943

Keywords

Cyclophanes, Butadiene, Cyclobutene, Electrocyclic, Ab Initio, Dft, Nics

Turkish CoHE Thesis Center URL

WoS Q

Q2

Scopus Q

Q3

Source

Volume

29

Issue

2

Start Page

103

End Page

122