Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds

Journal of Physical Chemistry A

Volumn 117, Issue 2, 2013, Pages 460-472

  O'Reilly, Robert J ^a,b   Karton, Amir ^a   Radom, Leo ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF TASMANIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL EXPENSE; DENSITY FUNCTIONAL THEORIES (DFT); ENERGY OF SOLVATION; GASPHASE; MEAN ABSOLUTE DEVIATIONS; ONE-ELECTRON REDUCTION POTENTIALS; POLARIZABLE CONTINUUMS; REDUCTIVE CLEAVAGE;

AMIDES; AMINES; BIOMOLECULES; DENSITY FUNCTIONAL THEORY; HALOGENATION; NITROGEN;

BENCHMARKING;

BROMIDE; CHLORIDE; DRUG DERIVATIVE; URACIL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

BROMIDES; CHLORIDES; ELECTRONS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; QUANTUM THEORY; THERMODYNAMICS; URACIL;

EID: 84872583075     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp310048f     Document Type: Article

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