Proton transfer from the inactive gas-phase nicotine structure to the bioactive aqueous-phase structure

Journal of the American Chemical Society

Volumn 132, Issue 51, 2010, Pages 18067-18077

  Gaigeot, Marie Pierre ^a,b   Cimas, Alvaro ^a,g   Seydou, Mahamadou ^c   Kim, Ju Young ^d   Lee, Sungyul ^d   Schermann, Jean Pierre ^e,f  

^a UNIVERSITÉ D EVRY VAL D ESSONNE   (France)

^b INSTITUT UNIVERSITAIRE DE FRANCE   (France)

^c SUBATECH   (France)

^d Kyung Hee University   (South Korea)

^e Seoul National University   (South Korea)

^f UNIVERSITÉ PARIS 13   (France)

^g UNIVERSITY OF PORTO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY BARRIERS; FREE ENERGY; GASES; MOLECULAR DYNAMICS; NICOTINE; PHASE STRUCTURE; PROTON TRANSFER; PROTONATION; PYRIDINE; SOLUTIONS;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; EXPLICIT WATER MOLECULES; GEOMETRY OPTIMIZATION; MINIMUM ENERGY PATHS; PROTON TRANSFER PROCESS; PROTON-TRANSFER MECHANISM; PYRROLIDINE RINGS; THEORETICAL APPROACH;

MOLECULES;

NICOTINE; PYRIDINE; PYRROLIDINE DERIVATIVE; WATER;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; GAS; GEOMETRY; MOLECULAR DYNAMICS; PROTON TRANSPORT; SOLVATION;

EID: 78650624605     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja103759v     Document Type: Article

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