Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods-Reference-Cited by-同舟云学术

Accurate Calculations of Bond Dissociation Enthalpies with Density Functional Methods

Published:2003-10-28 Issue:46 Volume:107 Page:9991-9996
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Yao Xiao-Qian¹,Hou Xin-Juan¹,Jiao Haijun¹,Xiang Hong-Wei¹,Li Yong-Wang¹

Affiliation:

1. The State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, P. R. China, and Leibniz-Institut für Organische Katalyse an der Universität Rostock e.V., Buchbinderstrasse 5-6, 18055 Rostock, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0361125

Reference56 articles.

1. Free-radical thermolysis and hydrogenolysis of model hydrocarbons relevant to processing of coal

2. Bond Dissociation Energies of Organic Molecules

3. Estimation of C−C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods

4. Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 2. Studies of X−X and X−Y (X, Y = C, N, O, S, Halogen) Bonds

5. Theoretical Study of X−H Bond Energetics (X = C, N, O, S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials

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