Tautomeric conjugate acids of 2-aminopyrroles: Effect of substituents, solvation and cosolute

Theoretical Chemistry Accounts

Volumn 111, Issue 2-6, 2004, Pages 223-230

  Fradera, Xavier ^a,d   De Rosa, Michael ^b   Orozco, Modesto ^a,c   Luque, F Javier ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c INSTITUTE FOR RESEARCH IN BIOMEDICINE   (Spain)

^d MERCK RESEARCH LABORATORIES   (United States)

Author keywords

2 Aminopyrroles; Cosolute; Solvation; Tautomerism

Indexed keywords

PYRROLE DERIVATIVE; SOLVENT;

AQUEOUS SOLUTION; ARTICLE; CALCULATION; CONJUGATION; GAS; MONTE CARLO METHOD; PROTON TRANSPORT; QUANTUM MECHANICS; SOLUTE; SOLVATION;

EID: 84962374184     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0508-5     Document Type: Article

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