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- Title
Simulation of volume polarization for the influence of solvation on chemical shielding.
- Authors
Chipman, Daniel M.
- Abstract
The effect of bulk dielectric solvation on chemical shielding at nitrogen in CH3CN is studied with reaction field theory. A previous work has demonstrated the strong influence on this property from volume polarization, which describes that part of the reaction field arising from solute charge density penetrating outside its cavity. The essentially exact treatment of volume polarization used in that work is computationally demanding, and a more facile method for simulation of the volume polarization has recently been proposed. It is found in the present work that this simulation of the volume polarization yields results in excellent agreement with the essentially exact treatment of the strong volume polarization effects on nitrogen shielding in CH3CN.
- Subjects
DIELECTRICS; NITROGEN; FIELD theory (Physics); SOLVATION; SOLUTION (Chemistry); EXCITON theory
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, Vol 111, Issue 2-6, p61
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-003-0515-6