Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions
نویسندگان
چکیده
منابع مشابه
Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04156j
While computational prediction of chemical reactivity is possible it usually requires expert knowledge and there are relatively few computational tools that can be used by a bench chemist to help guide synthesis. The RegioSQM method for predicting the regioselectivity of electrophilic aromatic substitution reactions of heteroaromatic systems is presented in this paper. RegioSQM protonates all a...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2018
ISSN: 2041-6520,2041-6539
DOI: 10.1039/c7sc04156j