ISSN:
1432-2234
Keywords:
Key words: Electron spin resonance
;
Nitroxides
;
Quantum mechanical/molecular mechanics methods
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Experimental and density functional theory geometries have been used to extend the AMBER force field to nitroxides. An optimum set of transferable atomic charges for the calculation of electrostatic interactions both in vacuo and in aqueous solution has been obtained by averaging the charges obtained by a restrained electrostatic potential fitting of representative compounds. Besides reliable structural data, our implementation allows the computation of accurate spectromagnetic properties by single-point B3LYP computations on geometries optimized at the AMBER level. Solvent shifts in aqueous solution can be reproduced quantitatively by a mixed model in which specific solvent effects are described by two water molecules strongly coordinated to the nitroxide oxygen, while bulk effects are described by the polarizable continuum model.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000122
Permalink