Aziridinium ion ring formation from nitrogen mustards: Mechanistic insights from Ab initio dynamics

Journal of Physical Chemistry A

Volumn 114, Issue 13, 2010, Pages 4486-4493

  Mann, David J ^a  

^a Sterling Heights   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOINFORMATICS; CHLORINE COMPOUNDS; COORDINATION REACTIONS; FREE ENERGY; IONS; MOLECULAR DYNAMICS; MOLECULES; RATE CONSTANTS; SOLVENTS;

AB INITIO MOLECULAR DYNAMICS SIMULATION; ACTIVATION FREE ENERGY; DEGREE OF COORDINATION; ELEVATED TEMPERATURE; FIRST HYDRATION SHELL; ORIENTATION OF WATER MOLECULES; SOLVENT REORGANIZATION; VIBRATIONAL EXCITATION;

ACTIVATION ENERGY;

EID: 77950462869     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp9079553     Document Type: Article

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