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Molecular Modeling Studies of the Reactions of Phenoxy Radical Dimers: Pathways To Dibenzofurans

✍ Scribed by Asatryan, R.; Davtyan, A.; Khachatryan, L.; Dellinger, B.

Book ID
120356061
Publisher
American Chemical Society
Year
2005
Tongue
English
Weight
218 KB
Volume
109
Category
Article
ISSN
1089-5639

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A variable force field model for radical dimerization was developed. It uses MM2 force constants for most atoms and new parameters only for the core atoms involved in bonding changes. The change in hybridization from sp2 to sp3 is modeled using distance-dependent switch functions. The validity of th