Catalytic Effects of Water Clusters on the Hydrolysis of Toluene-2,4-diisocyanate: A DFT Study

Autor:	Yuan Yuan, Yali Liu, Aijuan Shi, Jiping Cao, Qing Zhang, Mingliang Wang, Xiaoxiong Lin
Rok vydání:	2016
Předmět:	Hydrolysis chemistry.chemical_compound Reaction mechanism 010405 organic chemistry Chemistry Computational chemistry Density functional theory General Chemistry 010402 general chemistry 01 natural sciences Toluene 0104 chemical sciences Catalysis
Zdroj:	Bulletin of the Chemical Society of Japan. 89:74-91
ISSN:	1348-0634 0009-2673
DOI:	10.1246/bcsj.20150241
Popis:	The reaction mechanism between 2,4-diisocyanatotoluene (2,4-TDI) and water clusters was carried out using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. The reaction can occur vi...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9572a601017271e371923aa04368ba4e https://doi.org/10.1246/bcsj.20150241 Zobrazit plný text záznamu