First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene

Journal of the American Chemical Society

Volumn 131, Issue 18, 2009, Pages 6377-6379

  Ong, Mitchell T ^a   Leiding, Jeff ^b   Tao, Hongli ^a   Virshup, Aaron M ^b   Martínez, Todd J ^a  

^a STANFORD UNIVERSITY   (United States)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BARRIER HEIGHTS; CYCLOBUTENE; EXTERNAL FORCE; FIRST-PRINCIPLES; MECHANOCHEMICALS; MINIMAL ENERGY; MINIMUM ENERGY; RING OPENING; RING OPENING REACTION; STEERED MOLECULAR DYNAMICS; TRANSITION STATE GEOMETRY;

AROMATIC HYDROCARBONS; BUTENES; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

CHEMICAL REACTIVITY;

ALKENE DERIVATIVE; BENZOCYCLOBUTENE; CYCLOBUTENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL MODIFICATION; CHEMICAL STRUCTURE; CONCEPTUAL FRAMEWORK; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ENERGY; FORCE; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULAR MECHANICS; QUANTUM CHEMISTRY; RING OPENING; STEREOCHEMISTRY; STRUCTURE ANALYSIS;

EID: 69949156042     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8095834     Document Type: Article

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