Using Constrained Schrödinger Equations to Separate Resonant and Inductive Substituent Effects: A New Methodology for Parametrizing Simple Models in Chemistry-Reference-Cited by-同舟云学术

Using Constrained Schrödinger Equations to Separate Resonant and Inductive Substituent Effects: A New Methodology for Parametrizing Simple Models in Chemistry

Published:2003-02-15 Issue:10 Volume:107 Page:1655-1663
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Janesko Benjamin G.¹,Gallek Craig J.¹,Yaron David¹

Affiliation:

1. Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp027576q

Reference36 articles.

1. Molecular dynamics simulations of liquid water using the NCC ab initio potential

2. Ab initio modeling of substituent effects in Hammett correlations

3. The Ab Initio Modeling of Hammett-Type Correlations. The Separation of Inductive Effects from Mesomeric Effects in Aromatic Systems

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