[Published online Journal of Computer Chemistry, Japan Vol.23, 24-26, by J-STAGE]
<Title:> 開始剤ラジカルの極性パラメータの算出
<Author(s):> 川内 進
<Corresponding author E-Mill:> skawauchi(at)quemix.com
<Abstract:> This paper describes a method for calculating the intrinsic e parameter of initiator radicals by applying the intrinsic Q-e scheme to the addition reaction between initiator radicals and monomers. Furthermore, DFT calculations show that there is a good relationship between the intrinsic e-value of initiator radicals and their electronegativity and Hammett constant, indicating that the e-value is a suitable parameter to describe the polar effect of initiator radicals.
<Keywords:> キーワード Radical polymerization, Initiator radical, Q-e value, polarity parameter, DFT calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/1/23_2024-0003/_article/-char/ja/
<Title:> 開始剤ラジカルの極性パラメータの算出
<Author(s):> 川内 進
<Corresponding author E-Mill:> skawauchi(at)quemix.com
<Abstract:> This paper describes a method for calculating the intrinsic e parameter of initiator radicals by applying the intrinsic Q-e scheme to the addition reaction between initiator radicals and monomers. Furthermore, DFT calculations show that there is a good relationship between the intrinsic e-value of initiator radicals and their electronegativity and Hammett constant, indicating that the e-value is a suitable parameter to describe the polar effect of initiator radicals.
<Keywords:> キーワード Radical polymerization, Initiator radical, Q-e value, polarity parameter, DFT calculation
<URL:> https://www.jstage.jst.go.jp/article/jccj/23/1/23_2024-0003/_article/-char/ja/
