A new tool for the rapid estimation of charge distribution | Zendy

Houser John J. | Zendy; Klopman Gilles | Zendy

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A new tool for the rapid estimation of charge distribution

Author(s) -

Houser John J.,

Klopman Gilles

Publication year - 1988

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540090811

Subject(s) - cndo/2 , diagonal , steric effects , parameterized complexity , charge (physics) , computational chemistry , chemistry , matrix (chemical analysis) , hückel method , molecule , point (geometry) , charge density , physics , mathematics , quantum mechanics , molecular orbital , stereochemistry , organic chemistry , geometry , algorithm , chromatography

A method has been developed which uses a rapid connectivity‐based calculation to give a reasonable approximation of CNDO σ and π charges for most carbons in saturated and unsaturated hydrocarbons. In this calculation an appropriately parameterized Del Re method is used to calculate the σ charges, and if the molecule is unsaturated, these charges are used to modify the diagonal elements in a Hückel matrix, reducing the normally exaggerated π charges. The CNDO charges are obtained from “single point” calculations, using optimized geometries derived from molecular mechanics. The Del Re/Hückel method is most reliable where steric and hyperconjugative effects are absent.

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