Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole.
A combination of quantum mechanical calculations and molecular dynamics simulations has been used to calculate the tautomer ratio of 4-(5-)methyl imidazole in solution, and the results are in good agreement with experiment.
Worth
G A
GA
Physical Chemistry Laboratory, Oxford, U.K.
King
P M
PM
Richards
W G
WG
D005260:Female; D007093:Imidazoles / Q000652:urine; D007536:Isomerism; D007700:Kinetics; D012996:Solutions; D013816:Thermodynamics
D007093:Imidazoles; D012996:Solutions; C023439:4-methylimidazole