Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules-Reference-Cited by-同舟云学术

Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules

Published:2024 Issue:3 Volume:26 Page:1869-1880
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yizhou¹^ORCID,Pickard Frank C.²³,Sluggett Gregory W.¹,Mustakis Iasson G.⁴

Affiliation:

1. Analytical Research and Development, Pfizer Research and Development, 445 Eastern Point Road, Groton, CT 06340, USA

2. Pharmaceutical Sciences, Pfizer Research & Development, Groton, CT 06340, USA

3. Medicine Design, Pfizer Research & Development, Cambridge, MA 02139, USA

4. Chemical Research & Development, Pfizer Research & Development, Groton, CT 06340, USA

Abstract

A binding-corrected fragment-based method provides an accurate and cost-effective strategy to calculate the overall hydrogen-atom-transfer (HAT) activation barrier in complex molecules.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05028A

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