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   G3-Global and -Local Minima of XC2H4 + Structural Isomers where X = Li to Br  
   
نویسنده
منبع jordan journal of chemistry - 2008 - دوره : 3 - شماره : 1 - صفحه:39 -55
چکیده    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
کلیدواژه G3-Global and -Local Minima; Substituted ethyl cation; π-bridged;Electrophilicity; NBO analysis
آدرس
 
 

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