What is it about?
An operational formula to obtain a 3D representation of dual descriptor is given in terms of total electronic densities taking into account the molecular symmetry in closed-shell systems
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Why is it important?
The most nucleophilic and electrophilic regions on molecules, even presenting a high symmetry, are revealed accurately in terms of total electronic densities. Following the operational formula suggested in the present article, readers can check that the frontier molecular orbital approximation is not used because of being sometimes is not accurate because neglects the molecular orbital relaxation.
Perspectives
The 3D picture of the dual descriptor (DD) is a very-easy-to-use concept because it gives you an idea about the local reactivity of a molecule provided that the user can access to a standard computational facility that can be found in any institution in which quantum chemistry is an active discipline. And it has been demonstrated that DD can be considered as a complementary tool to the molecular electrostatic potential.
Dr Jorge I. Martínez-Araya
UNAB
Read the Original
This page is a summary of: A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules, Journal of Computational Chemistry, July 2016, Wiley,
DOI: 10.1002/jcc.24453.
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