An appraisal of the hydrogen atom transfer mechanism for the reaction between thiourea derivatives and radical: A case-study of dimethylthiourea and diethylthiourea

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• 作者：Kemoabetswe R.N. Serobatse^a ; Mwadham M. Kabanda^a ; ^b ; ^{mwadham.kabanda@nwu.ac.za}
• 关键词：Thiourea derivatives ; Hydrogen transfer mechanism ; NH bond dissociation enthalpy ; Radical scavenger ; Spin density
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：1101
• 期：Complete
• 页码：83-95
• 全文大小：2142 K
• 卷排序：1101

文摘

Direct hydrogen atom transfer is kinetically preferred to OHOH addition pathway. The activation energy is higher in water solution than in vacuo. The spin density on the thiyl radical is localised on the S atom in water solution. The NH bond dissociation enthalpy is minimally influenced by the media.