Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes
نویسندگان
چکیده
منابع مشابه
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
Stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar X groups; X =OH, SH, H, F, CN, and NO). There are meaningful correlations between changes of geometricalparameters and t...
متن کاملtheoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: a system without direct electrostatic effects of substituents
stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar x groups; x =oh, sh, h, f, cn, and no). there are meaningful correlations between changes of geometricalparameters and t...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2009
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct900344g