Impact of lewis acids on diels - Alder reaction reactivity: A conceptual density functional theory study

Journal of Physical Chemistry A

Volumn 112, Issue 40, 2008, Pages 9970-9977

  Xia, Yue ^a   Yin, Dulin ^a   Rong, Chunying ^a   Xu, Qiong ^a   Yin, Donghong ^a   Liu, Shubin ^a,b  

^a HUNAN NORMAL UNIVERSITY   (China)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ORDERS; CATALYTIC ACTIVATIONS; CATALYTIC PROPERTIES; CONCEPTUAL DENSITY FUNCTIONAL THEORIES; COPLANAR STRUCTURES; DFT STUDIES; DIELS-ALDER REACTIONS; EFFICIENT; FRONTIER MOLECULAR ORBITALS; LEWIS ACIDS; LINEAR RELATIONSHIPS; MAXIMUM HARDNESS PRINCIPLES; MINIMUM ELECTROPHILICITY PRINCIPLES; MINIMUM POLARIZABILITY PRINCIPLES; NATURAL BOND ORBITAL ANALYSIS; REACTION PATHWAYS; REACTIVITY INDICES; REGIOSELECTIVE;

ACIDS; ALDEHYDES; BOND LENGTH; CHEMICAL BONDS; CHEMICAL REACTIONS; CHEMICAL REACTIVITY; HERBICIDES; MOLECULAR ORBITALS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

1,3 BUTADIENE DERIVATIVE; ACROLEIN; CHLORIDE; HEMITERPENE; ISOPRENE; PENTANE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; REPRODUCIBILITY;

ACROLEIN; BUTADIENES; CHLORIDES; HEMITERPENES; PENTANES; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS;

EID: 54849423137     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805410c     Document Type: Article

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