DOI: 10.1002/poc.548. Adiabatic connection method for X<sup>−</sup> + RX nucleophilic substitution reactions (X = F, Cl)

Adiabatic connection method for X− + RX nucleophilic substitution reactions (X = F, Cl)

10.1002/poc.548

Crossref journal-article

Wiley

Journal of Physical Organic Chemistry (311)

Abstract

AbstractA modified Perdew–Wang one‐parameter hybrid density functional (mPW1N) was developed for nucleophilic substitution reactions by optimizing the fraction of exact exchange in vPW1PW91/6–31+G(d). Activation energies for 20 identity nucleophilic substitution and alkyl halide heterolysis reactions involving fluorine and chlorine were compared to values computed at the MCG3//MC‐QCISD level to arrive at an optimal value of 40.6% HF exchange in mPW1N. This choice also leads to improved transition‐state geometries over the training set. Results from mPW1N are compared with those from other common DFT methods, and some sources of error are explored. Copyright © 2002 John Wiley & Sons, Ltd.

Bibliography

Kormos, B. L., & Cramer, C. J. (2002). Adiabatic connection method for Xââ+âRX nucleophilic substitution reactions (Xâ=âF, Cl). Journal of Physical Organic Chemistry, 15(10), 712â720. Portico.

Authors 2

Bethany L. Kormos (first)
Christopher J. Cramer (additional)

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Dates

Type	When
Created	22 years, 10 months ago (Oct. 8, 2002, 11:57 p.m.)
Deposited	1 year, 9 months ago (Nov. 19, 2023, 5:48 a.m.)
Indexed	2 months ago (July 2, 2025, 1:11 p.m.)
Issued	23 years ago (Aug. 13, 2002)
Published	23 years ago (Aug. 13, 2002)
Published Online	23 years ago (Aug. 13, 2002)
Published Print	22 years, 11 months ago (Oct. 1, 2002)

Funders 0

None

BibTeX

@article{Kormos_2002, title={Adiabatic connection method for X− + RX nucleophilic substitution reactions (X = F, Cl)}, volume={15}, ISSN={1099-1395}, url={http://dx.doi.org/10.1002/poc.548}, DOI={10.1002/poc.548}, number={10}, journal={Journal of Physical Organic Chemistry}, publisher={Wiley}, author={Kormos, Bethany L. and Cramer, Christopher J.}, year={2002}, month=aug, pages={712–720} }

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