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A Quantum Chemical Study of the Decomposition of Keggin-Structured Heteropolyacids

✍ Scribed by Janik, Michael J.; Bardin, Billy B.; Davis, Robert J.; Neurock, Matthew

Book ID
127067959
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
465 KB
Volume
110
Category
Article
ISSN
0022-3654

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## Abstract Thermal decomposition of cyclopentadiene to __c__‐C~5~H~5~ (cyclopentadienyl radical) + H (1) and the reverse bimolecular reaction (βˆ’1) are studied quantum‐chemically at the G2M level of theory. The dissociation pathway has been mapped out following the minimum energy path on the potent