Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity-Reference-Cited by-同舟云学术

Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity

Published:2018-11-23 Issue:50 Volume:140 Page:17556-17570
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Xing Lili¹,Bao Junwei Lucas²,Wang Zhandong³^ORCID,Wang Xuetao¹,Truhlar Donald G.²^ORCID

Affiliation:

1. Energy and Power Engineering Institute, Henan University of Science and Technology, Luoyang, Henan 471003, China

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minnesota 55455-0431, United States

3. Clean Combustion Research Center, King Abdullah University of Science and Technology, Thuwal 23955-6900, Saudi Arabia

Funder

Basic Energy Sciences

Key Science Foundation of Higher Education of Henan

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.8b09381

Reference82 articles.

1. Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

2. Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

3. Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity

4. Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 inn-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

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