A Theoretical Study on Some (1,4)cyclophanes
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Date
2009
Authors
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
ORCID
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