Mechanism of thiolate-disulfide exchange: Addition-elimination or effectively SN2? Effect of a shallow intermediate in gas-phase direct dynamics simulations

Journal of Physical Chemistry A

Volumn 116, Issue 47, 2012, Pages 11492-11499

  Paranjothy, Manikandan ^a   Siebert, Matthew R ^a   Hase, William L ^a   Bachrach, Steven M ^b  

^a TEXAS TECH UNIVERSITY   (United States)

^b TRINITY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION-ELIMINATION; BOLTZMANN; DIRECT DYNAMICS; EXCHANGE REACTION; GASPHASE; ION-DIPOLE COMPLEXES; SHALLOW WELLS; TRAJECTORY SIMULATION; TRANSITION STATE;

DYNAMICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SULFUR; TRAJECTORIES;

REACTION INTERMEDIATES;

DISULFIDE; THIOL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; GAS; THERMODYNAMICS;

DISULFIDES; ELECTRONS; GASES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SULFHYDRYL COMPOUNDS; THERMODYNAMICS;

EID: 84870448041     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp307795j     Document Type: Article

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