Open AccessAN APPROACH FOR INTRODUCING THE EFFECT OF MOLECULAR SHAPE IN THE TEACHING OF CHEMICAL REACTIVITY
Author(s) -
José G. Cermeños-Estrada,
John J. Pérez-Moncada,
Daniel Barragán
Publication year - 2015
Publication title -
química nova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.214
H-Index - 73
eISSN - 1678-7064
pISSN - 0100-4042
DOI - 10.5935/0100-4042.20150015
Subject(s) - reactivity (psychology) , biochemical engineering , computer science , computational biology , psychology , engineering , medicine , biology , pathology , alternative medicine
We address the concept of steric effect in the pursuit of establishing quantitative correlations between reactivity of molecules and their molecular shape. To this end, a set of series of SN2 reactions were modeled to compute the energy barrier height and the molecular volume, atomic charges and dipole moment of molecules. We introduced the Kappa index to characterize the shape of molecules. Quantitative correlations between the change in the energy barrier with properties of molecules and Kappa index were presented and discussed