Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
解説
ポリマーラジカルのQ-e値の初めての算出
川内 進
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2024 年 23 巻 1 号 p. A9-A14

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Using our recently derived intrinsic Q-e scheme, unknown reactivity ratios of monomer pairs can be expressed without arbitrariness using only the reactivity ratios of the target and reference monomers, resulting in a high prediction accuracy of reactivity ratios. Furthermore, the Q-e values of polymer radicals and monomers can be calculated separately for the first time. In this paper, we introduce the intrinsic Q-e scheme, followed by the calculation of Q-e values for monomers and radicals.

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