Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 716, Issue 1-3, Pages 27-31Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2004.11.018
Keywords
bisphenol A derivatives; bond dissociation enthalpy; radical scavenger; density functional theory; polymerization
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To elucidate the mechanism and activity difference of bisphenol A derivatives (BSADs), i.e. hydroquinone, 2,2'-biphenol, 4,4'-biphenol, bisphenol A and diethylstilbestrol, as inhibitors and radical scavengers in methyl methacrylate (MMA) polymerization, a combined quantum chemical method, labeled as (RO)B3LYP/6-311 +G(2d,2p)//AMI/AMI, was employed to calculate O-H bond dissociation enthalpies (BDEs) and ionization potentials (IPs) for these compounds. The calculation results reveal that BSADs scavenge radicals generated during NIMA polymerization through a direct H-atom transfer process. Furthermore, the difference in inhibition activity and stoichiometric factors for BSADs was elucidated by the O-H BDEs. In addition, substituent effects on BDE were employed to give a deeper insight into the structure-activity relationships for BSADs. (c) 2004 Elsevier B.V. All rights reserved.
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