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Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes

Model systems have been studied using density functional theory to assess the contributions of π-resonance and through-space effects on electrostatic potentials of substituted arenes. The results contradict the widespread assumption that changes in molecular ESPs reflect only local changes in the el...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Wheeler, Steven E., Houk, K. N.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2009
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC2806064/
https://ncbi.nlm.nih.gov/pubmed/20161573
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900344g
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