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Tanford–Kirkwood theory for concentric dielectric continua: Application to dimethylphosphate
Author(s) -
Jayaram B.,
Beveridge D. L.
Publication year - 1988
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360270406
Subject(s) - phosphodiester bond , chemistry , dielectric , torsion (gastropod) , ion , aqueous solution , density functional theory , concentric , crystallography , computational chemistry , geometry , physics , organic chemistry , quantum mechanics , medicine , rna , biochemistry , surgery , mathematics , gene
Abstract The Tanford–Kirkwood theory for evaluating the electrostatic free energy of a discrete charge distribution in the presence of ion atmosphere is extended to concentric dielectric continua. The theory is applied to study the conformational preferences with respect to phosphodiester torsion angles in the dimethylphosphate anion (DMP − ) and the sodium dimethylphosphate ion pair (Na + DMP − ), in the absence and presence of ion atmosphere and at varying local dielectric constants. Results indicate that phosphodiester torsion angles in DMP − prefer the gauche‐gauche conformation in aqueous solutions.