Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: A comprehensive theoretical study

Journal of Molecular Modeling

Volumn 17, Issue 8, 2011, Pages 2069-2082

  Wei, Xi Guang ^a   Sun, Xiao Ming ^a   Wu, Xiao Peng ^a   Geng, Song ^b   Ren, Yi ^a,c   Wong, Ning Bew ^c   Li, Wai Kee ^d  

^a SICHUAN UNIVERSITY   (China)

^b CHENGDU UNIVERSITY OF TECHNOLOGY   (China)

^c CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^d CHINESE UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

Cooperative effect; Isocyanic acid; Self catalyzed neutral hydrolysis; Strain free hydrogen bond network

Indexed keywords

CARBON; HYDROGEN; ISOCYANATE; NITROGEN; OXYGEN; PROTON; WATER;

ARTICLE; CATALYSIS; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENERGY; ENERGY TRANSFER; ENTHALPY; ENTROPY; GAS; HYDROGEN BOND; HYDROLYSIS; HYDROLYSIS KINETICS; MOLECULAR MODEL; MOLECULE; PHASE TRANSITION; PRIORITY JOURNAL; PROTON TRANSPORT; VIBRATION;

CATALYSIS; COMPUTER SIMULATION; CYANATES; HYDROLYSIS; MODELS, THEORETICAL; MOLECULAR CONFORMATION; WATER;

EID: 80051801253     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0917-z     Document Type: Article

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