Theoretical study of the acid-promoted hydrolysis of oxazolin-5-one: A microhydration model

Journal of Physical Chemistry B

Volumn 112, Issue 34, 2008, Pages 10659-10667

  Zeng, Yi ^a   Xue, Ying ^a,b   Yan, Guosen ^a  

^a China   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; ATOMIC PHYSICS; ATOMS; CARBONYLATION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; HYDROLYSIS; KETONES; NITROGEN; NONMETALS; OXYGEN; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER; PROTONS;

BASIS SETS; CARBONYL OXYGEN; COMPUTATIONAL RESULTS; H BOND NETWORKS; HYDROLYSIS REACTIONS; ISOBUTYRIC ACID; KINETICS AND THERMODYNAMICS; MICRO-HYDRATION; NITROGEN ATOMS; NUCLEOPHILIC ATTACKS; OXAZOLE RING; OXYGEN ATOMS; POLARIZABLE CONTINUUM MODEL; PROTONATED; REACTION CENTERS; REACTION MECHANISMS; REACTION PROCESSES; RING-OPENING; SOLVENT EFFECTS; TWO TYPES; WATER MOLECULES;

MOLECULES;

EID: 51849135101     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8025418     Document Type: Article

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