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Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water
Author(s) -
Mukhopadhyay Parag,
Zuber Gérard,
Goldsmith MichaelRock,
Wipf Peter,
Beratan David N.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600477
Subject(s) - solvation , solvent , dispersion (optics) , chemistry , solvent effects , rotation (mathematics) , optical rotation , computational chemistry , chemical physics , thermodynamics , organic chemistry , physics , computer science , optics , artificial intelligence
Explicit solute–solvent interactions : MD simulations and TD‐DFT are used to determine the solvent dependence of the optical rotatory dispersion (ORD) for methyloxirane in water (see figure). The inclusion of explicit solute–solvent interactions is essential to describe the influence of the solvent on the OR of the system and the MD simulations provide a suitable means to analyze and predict chiroptical solvation effects.