Publication: Gas phase homolytic bond dissociation enthalpies of common laboratory solvents: A G4 theoretical study

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Title	Gas phase homolytic bond dissociation enthalpies of common laboratory solvents: A G4 theoretical study
Authors/Editors*	S Rayne, K Forest
Where published*	Nature Precedings
How published*	Other
Year*	2010
Volume
Number
Pages	doi: 10.1038/npre.2010.4425.1
Publisher	Nature Publishing Group
Keywords	* bond dissociation enthalpy; gas phase; laboratory solvents; theoretical study; G4 composite method
Link	http://precedings.nature.com/documents/4425/version/1
Abstract	Gas phase standard state (298.15 K, 1 atm) calculations were conducted at the Gaussian-4 (G4) composite method level of theory to estimate the bond dissociation enthalpies (BDEs) of various common laboratory solvents. Excellent agreement was obtained between experimental and G4 estimated BDEs. The current study demonstrates the BDE prediction accuracy of the G4 method, and is also intended to function as a potentially useful resource in any reevaluations of the preferred BDEs for these common laboratory solvents.