Literature DB >> 18211046

How well can new-generation density functionals describe the energetics of bond-dissociation reactions producing radicals?

Yan Zhao, Donald G Truhlar.   

Abstract

The performance of various density functionals has been tested for three sets of reaction energies involving radicals. It is shown that two recently designed functionals, M05-2X and M06-2X, provide the best performance. These functionals provide useful and affordable methods for future mechanistic studies involving organic radicals.

Year:  2008        PMID: 18211046     DOI: 10.1021/jp7109127

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  35 in total

1.  Mechanism and kinetics of the oxidation of dimethyl carbonate by hydroxyl radical in the atmosphere.

Authors:  Mannangatti Gnanaprakasam; Lakshmanan Sandhiya; Kittusamy Senthilkumar
Journal:  Environ Sci Pollut Res Int       Date:  2018-12-03       Impact factor: 4.223

2.  The degradation mechanism of phenol induced by ozone in wastes system.

Authors:  Sun Youmin; Ren Xiaohua; Cui Zhaojie; Zhang Guiqin
Journal:  J Mol Model       Date:  2012-03-09       Impact factor: 1.810

Review 3.  Quantum mechanical investigations of organocatalysis: mechanisms, reactivities, and selectivities.

Authors:  Paul Ha-Yeon Cheong; Claude Y Legault; Joann M Um; Nihan Çelebi-Ölçüm; K N Houk
Journal:  Chem Rev       Date:  2011-06-28       Impact factor: 60.622

4.  Density functional theory studies of the extent of hole delocalization in one-electron oxidized adenine and guanine base stacks.

Authors:  Anil Kumar; Michael D Sevilla
Journal:  J Phys Chem B       Date:  2011-03-21       Impact factor: 2.991

5.  Nature of intermediates in organo-SOMO catalysis of alpha-arylation of aldehydes.

Authors:  Joann M Um; Osvaldo Gutierrez; Franziska Schoenebeck; K N Houk; David W C MacMillan
Journal:  J Am Chem Soc       Date:  2010-05-05       Impact factor: 15.419

6.  The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level.

Authors:  Misaela Francisco-Marquez; Annia Galano
Journal:  J Mol Model       Date:  2018-08-28       Impact factor: 1.810

7.  A computational study of ANTA and NTO derivatives.

Authors:  John F Moxnes; Øyvind Frøyland; Tallak Risdal
Journal:  J Mol Model       Date:  2017-07-25       Impact factor: 1.810

8.  Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.

Authors:  Adriana Pérez-González; Juan Raúl Alvarez-Idaboy; Annia Galano
Journal:  J Mol Model       Date:  2015-07-30       Impact factor: 1.810

9.  Studies on the Himbert intramolecular arene/allene Diels-Alder cycloaddition. Mechanistic studies and expansion of scope to all-carbon tethers.

Authors:  Yvonne Schmidt; Jonathan K Lam; Hung V Pham; K N Houk; Christopher D Vanderwal
Journal:  J Am Chem Soc       Date:  2013-05-01       Impact factor: 15.419

10.  Radical Scavenging Activity of Natural Anthraquinones: a Theoretical Insight.

Authors:  Nguyen Quang Trung; Nguyen Minh Thong; Dao Hung Cuong; Tran Duc Manh; Loc Phuoc Hoang; Nguyen Khoa Hien; Pham Cam Nam; Duong Tuan Quang; Adam Mechler; Quan V Vo
Journal:  ACS Omega       Date:  2021-05-13
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