Bond dissociation energies of organic molecules
- PMID: 12693923
- DOI: 10.1021/ar020230d
Bond dissociation energies of organic molecules
Abstract
In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.
Similar articles
-
Enthalpies of formation, bond dissociation energies, and molecular structures of the n-aldehydes (acetaldehyde, propanal, butanal, pentanal, hexanal, and heptanal) and their radicals.J Phys Chem A. 2006 Dec 7;110(48):13058-67. doi: 10.1021/jp063772b. J Phys Chem A. 2006. PMID: 17134166
-
Improved semiempirical heats of formation through the use of bond and group equivalents.J Comput Chem. 2002 Mar;23(4):498-510. doi: 10.1002/jcc.10023. J Comput Chem. 2002. PMID: 11908087
-
Improving the B3LYP bond energies by using the X1 method.J Chem Phys. 2008 Oct 28;129(16):164103. doi: 10.1063/1.2998231. J Chem Phys. 2008. PMID: 19045243
-
Bond dissociation energies in second-row compounds.J Phys Chem A. 2008 Apr 10;112(14):3145-56. doi: 10.1021/jp710373e. Epub 2008 Mar 20. J Phys Chem A. 2008. PMID: 18351757
-
Computational methods in organic thermochemistry. 1. Hydrocarbon enthalpies and free energies of formation.J Org Chem. 2007 Jul 20;72(15):5555-66. doi: 10.1021/jo070383k. Epub 2007 Jun 20. J Org Chem. 2007. PMID: 17580898
Cited by
-
Theoretical exploration of energetic molecular design strategy: functionalization of C or N and structural selection of imidazole or pyrazole.J Mol Model. 2024 Oct 24;30(11):384. doi: 10.1007/s00894-024-06183-w. J Mol Model. 2024. PMID: 39446185
-
Modifying Poly(caprolactone) Degradation through C-H Functionalization.Macromolecules. 2023 May 23;56(10):3679-3686. doi: 10.1021/acs.macromol.3c00125. Epub 2023 May 9. Macromolecules. 2023. PMID: 39371199 Free PMC article.
-
Catalytic undirected methylation of unactivated C(sp3)-H bonds suitable for complex molecules.Nat Commun. 2024 Sep 27;15(1):8307. doi: 10.1038/s41467-024-52245-1. Nat Commun. 2024. PMID: 39333063 Free PMC article.
-
Continuous process design of the microwave chemical recycling of waste plastics using microwave-absorbing heating elements.Sci Rep. 2024 Sep 20;14(1):21952. doi: 10.1038/s41598-024-71958-3. Sci Rep. 2024. PMID: 39304694 Free PMC article.
-
Implementing reactivity in molecular dynamics simulations with harmonic force fields.Nat Commun. 2024 Sep 11;15(1):7945. doi: 10.1038/s41467-024-50793-0. Nat Commun. 2024. PMID: 39261455 Free PMC article.
LinkOut - more resources
Full Text Sources
Other Literature Sources
