ツチダ　ノリコ   TUCHIDA Noriko   土田　敦子    所属   埼玉医科大学  医学部 教養教育    職種   准教授
論文種別	学術雑誌(原著)
言語種別	英語
査読の有無	査読あり
表題	A DFT study of the hydrolysis of hydantoin
掲載誌名	正式名：International Journal of Chemical Kinetics0538-8066 略　 称：Int.J. Chemical kinetics. ISSNコード：05388066
掲載区分	国外
出版社	Wiley
巻・号・頁	51(11),831-839頁
総ページ数	9
著者・共著者	S.Yamabe, N. Tsuchida, and S. Yamazaki
発行年月	2019/08/05
概要	Density functional theory (DFT) calculations were made on the hydrolysis of hydantoin (2,4‐imidazolidinedione). In the neutral hydrolysis, reacting systems composed of hydantoin and (H2O)n with n = 1+3, 2+3, 3+3, and 4+3 were adopted. Three water molecules (“+3”) participate in the in‐plane hydrogen‐bond circuit, and the n –3 = 1, 2, 3 or 4 water cluster works for the out‐of‐plane nucleophilic attack onto the carbonyl carbon of hydantoin. Transition states (TSs) involving bond interchanges prompted by proton transfers were determined. The reaction path with n = 3+3 containing N‐carbamoyl glycine, N‐carboxy glycine and three tetrahedral intermediates was found to be most likely.