Repozytorium
Wyszukaj
Kolekcje
Inne
Molecular dynamics study of the tautomeric equilibrium in the Mannich base.
Autorzy
Rok wydania
1998
Czasopismo
Numer woluminu
289
Strony
457-462
DOI
10.1016/S0009-2614(98)00422-9
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The density functional theory ab initio quantum mechanical and molecular dynamics thermodynamic integration methods have been used to study the intramolecular proton transfer equilibrium in 2-[N,N-dimethylaminomethyl]-3,4,6-trichlorophenol. The model of slow proton transfer reaction was applied, where the geometry and charge data were linearly interpolated between two states calculated at the Becke3LYP 6-31G(d,p) level. This avoids the difficulties connected with the different time scales of proton transfer reaction and solvent relaxation processes. The calculated free energy differences obtained from ab initio calculations including the Tomasi model of the solvent reaction field (1.16 kcal mol−1) and from ab initio plus molecular dynamic thermodynamic integration calculations (1.7 ± 1.8 kcal mol−1) are in agreement with the experimental value 0.12 ± 0.02 kcal mol−1.
Adres publiczny
https://doi.org/10.1016/S0009-2614(98)00422-9
Strona internetowa wydawcy
Podobne publikacje
Car-Parrinello molecular dynamics study of anharmonic systems: a Mannich base in solution.
Jezierska Aneta, Panek Jarosław, Borštnik U., Mavri J., Janežič D.
Molecular dynamics study of the tautomeric equilibrium in the 4-nitro-and 2,4,6-trichloro derivatives of 2-(N, N-dialkyloaminomethyl)phenol.
Fedorowicz Adam, Koll Aleksander, Mavri J.
Impact of the keto—enol tautomeric equilibrium on the BODIPY chromophore.
Leen Volker, Laine Marina, Ngongo Joseph Molisho, Lipkowski Paweł, Verbelen Bram, Kochel Andrzej, Dehaen Wim, Van der Auweraer Mark, Nadtochenko Viktor, Filarowski Aleksander