DFT study on the mechanism of amides to aldehydes using Cp 2Zr(H)Cl

Organometallics

Volumn 29, Issue 1, 2010, Pages 42-51

  Wang, Juping ^a,b   Xu, Huiying ^a   Gao, Hui ^a   Su, Cheng Yong ^a   Zhao, Cunyuan ^a   Phillips, David Lee ^c  

^a SUN YAT SEN UNIVERSITY   (China)

^b GUANGDONG PHARMACEUTICAL UNIVERSITY   (China)

^c UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ANHYDROUS CONDITIONS; B3LYP/6-31G; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDY; ELIMINATION REACTION; EXPERIMENTAL OBSERVATION; HYDROGEN BONDINGS; IMINIUM CATION; INTERMEDIATE RESULTS; MODE OF ACTION; RATE DETERMINING STEP; REACTION MECHANISM; WATER MOLECULE;

ACTIVATION ENERGY; ALDEHYDES; AMIDES; CHEMICAL REACTIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; OXYGEN; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; ZIRCONIUM;

REACTION INTERMEDIATES;

EID: 73649142370     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om900371u     Document Type: Article

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