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Nucleophilicity index based on atomic natural orbitals
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نویسنده
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szczepanik d.w. ,mrozek j.
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منبع
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journal of chemistry - 2013 - دوره : 2013 - شماره : 0
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چکیده
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A simple method of evaluating a semilocal (regional) nucleophilicity is introduced. the concept involves use of the natural orbitals for atomic populations to identify the most reactive population of electrons on particular atom in molecule. the results of test calculations considering the regioselectivity problem in electrophilic aromatic substitution to the benzene derivatives are presented and briefly discussed. © 2013 dariusz w. szczepanik and janusz mrozek.
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آدرس
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department of computational methods in chemistry,faculty of chemistry,jagiellonian university,st. ingardena 3, Poland, department of computational methods in chemistry,faculty of chemistry,jagiellonian university,st. ingardena 3, Poland
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Authors
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