G3-global and -local minima of XC2H4 + structural isomers where X = Li to Br

الملخص EN

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 captions and the position of X in the periodic table are the main factors that determine the structure of the global minima.