Art

J-GLOBAL ID：201202288475637136   Reference number：12A1337796

Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method

QM/MC/FEP法を用いる酸性水溶液中の安息香酸エチルの加水分解について理論的研究

Author (6)： KAWEETIRAWATT Thanayuth (Ube Technical Center (Asia) Co., Ltd., 140/8 Moo4, Tambol Tapong, Muang Rayong, Rayong 21000, THA) ,  KAWEETIRAWATT Thanayuth (Graduate School of Sci. and Engineering, Yamaguchi Univ., 2-16-1 Tokiwadai, Ube, Yamaguchi 755 8611, JPN) ,  KOKITA Yohei (Graduate School of Sci. and Engineering, Yamaguchi Univ., 2-16-1 Tokiwadai, Ube, Yamaguchi 755 8611, JPN) ,  IWAI Shiho (Graduate School of Sci. and Engineering, Yamaguchi Univ., 2-16-1 Tokiwadai, Ube, Yamaguchi 755 8611, JPN) ,  SUMIMOTO Michinori (Graduate School of Sci. and Engineering, Yamaguchi Univ., 2-16-1 Tokiwadai, Ube, Yamaguchi 755 8611, JPN) ,  HORI Kenji (Graduate School of Sci. and Engineering, Yamaguchi Univ., 2-16-1 Tokiwadai, Ube, Yamaguchi 755 8611, JPN)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 547  Page： 97-102  Publication year： Sep. 21, 2012 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： *Hydrolysis ,  aqueous solution ,  acidity (property) ,  *density functional method ,  *ester ,  activation energy ,  quantum theory ,  Monte Carlo Method ,  perturbation theory ,  aromatic carboxylic acid ,  carboxylate (ester)
Semi thesaurus term： B3LYP ,  quantum mechanics ,  自由エネルギー摂動理論

JST classification (1)： Noncatalytic liquid phase reactions  (CB06060J)

Substance index (1)： Benzoic acid ethyl

Terms in the title (7)： MC ,  FEP ,  酸性水溶液 ,  安息香酸エチル ,  加水分解 ,  理論 ,  研究