Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: substituent effects, solvent effects, and comparison to experimental data

Journal of Physical Chemistry A

Volumn 113, Issue 24, 2009, Pages 6763-6773

  Dokić, Jadranka ^a   Gothe, Marcel ^a   Wirth, Jonas ^a   Peters, Maike V ^b   Schwarz, Jutta ^b   Hecht, Stefan ^b   Saalfrank, Peter ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENTROPIES; AZOBENZENE DERIVATIVES; CIS-TRANS ISOMERIZATION; EXPERIMENTAL DATA; NON-POLAR SOLVENTS; POLAR SOLVENTS; POLARIZABLE CONTINUUM MODEL; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL INVESTIGATION; REACTION MECHANISM; SOLVENT EFFECTS; SUBSTITUENT EFFECT; SWITCHING PROCESS; THERMAL CIS-TO-TRANS ISOMERIZATION; TRANSITION STATE; TRANSITION STATE THEORIES;

ACTIVATION ENERGY; AZOBENZENE; CONTINUUM MECHANICS; ELECTRON TRANSITIONS; ISOMERS; QUANTUM CHEMISTRY; RATE CONSTANTS; SOLVENTS;

ISOMERIZATION;

AZO COMPOUND; AZOBENZENE; SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; ISOMERISM; KINETICS; QUANTUM THEORY; THERMODYNAMICS;

AZO COMPOUNDS; COMPUTER SIMULATION; ISOMERISM; KINETICS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS;

EID: 67049168862     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9021344     Document Type: Article

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