Theoretical study of the enol imine <-> enaminone tautomeric equilibrium in organic solvents
Article Abstract:
Density functional theory (B3LYP) and ab initio (MP2) methods in the 1EF _PCM polarizable continuum dielectric solvent approximation were used to investigate the tautomeric equilibrium (phenol-quinone, iminoenol-enaminone) of the 1-hydroxy-2-naphthaldehyde Schiff base (2-phenyliminomethyl-napthalen-1-ol), 1HA/1HK. Use of CHELPG charges in FEP/MC simulations revealed to be superior in comparison with the use of the RESP charge set.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling
Article Abstract:
The CHARMM19 force field with an implicit solvation model is used for calculating the pathways corresponding to the conformational change in nitrogen regulatory protein C. The pathways with largest contribution to the phenomenological two-state rate constants have displayed a number of structural features.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2008
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Theoretical studies of the tautomeric equilibria for five-member N-heterocycles in the gas phase and in solution
- Abstracts: Why urea eliminates ammonia rather than hydrolyzes in aqueous solution. Controlled growth of well-aligned ZnO nanorod array using a novel solution method
- Abstracts: Theoretical study on the electronic spectrum and the origin of remarkably large third-order nonlinear optical properties of organoimide derivatives of hexamolybdates
- Abstracts: The structure of the chiral Pt{531} surface: A combined LEED and DFT study. Adsorption of cyclopentene on Pt(111) and ordered Pt(sub n)Sn/Pt(111) surface alloys
- Abstracts: Infrared spectroscopic study of CO adsorption and electro-oxidation on carbon-supported Pt nanoparticles: Interparticle versus intraparticle heterogeneity