Title of article
G3-Global and -Local Minima of XC2H4 + Structural Isomers where X = Li to Br
Author/Authors
Mustafa R, Helal Afaneh Chemistry Department - Yarmouk University, Irbid, Jordan , Akef T. Afaneh Afaneh Chemistry Department - Yarmouk University, Irbid, Jordan
Pages
17
From page
39
To page
55
Abstract
B3LYP/6-311+G** and G3 levels of theory reveal that cyclic and 1-substituted isomers are either global or local minima for XC2H4 + structural isomers when X is CH3 or an element of groups V, VI and VII. π-bridged structures are global minima when X is an element of groups I, II and III, SiH3 and GeH3. The large electrophilicity of C+ in substituted ethyl cations and the position of X in the periodic table are the main factors that determine the structure of the global minima
Keywords
G3 , Global and , Local Minima , Substituted ethyl cation , π , bridged , Electrophilicity , NBO analysis
Journal title
Jordan Journal of Chemistry
Serial Year
2008
Journal title
Jordan Journal of Chemistry
Record number
2682925
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