ISSN:
0192-8651
Keywords:
density functional theory
;
free radicals
;
alkane fragmentation
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Density functional methods at the 6-31G* level are applied to the rupture of n-octane into methyl-heptyl, ethyl-hexyl, propyl-pentyl, and butyl-butyl radical fragments. The energetics of the radicals at UMP3, UMP2/6-31G*//UHF/6-31G* (hereafter referred to as UMP), are compared to UB3LYP/6-31G* results (referred to as UB). Although the UMP approach matches additivity energies to within 5 kcal/mol, it fails to mimic the overall energetic trend. The UB energies agree with additivity estimates and trends to within 1-2 kcal/mol and radical entropies deviate by only 2 e.u. from available experimental data. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 154-167, 1998
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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