Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water

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 o...

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Veröffentlicht in:	Chemphyschem 2006-12, Vol.7 (12), p.2483-2486
Hauptverfasser:	Mukhopadhyay, Parag, Zuber, Gérard, Goldsmith, Michael-Rock, Wipf, Peter, Beratan, David N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) chirality density functional calculations Density-functional theory Electronic structure of atoms, molecules and their ions: theory Epoxy Compounds - chemistry Exact sciences and technology Models, Chemical molecular dynamics Optical Rotation optical rotatory dispersion Physics solvent effects Solvents - chemistry Time Factors Water - chemistry
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Zusammenfassung:	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.
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.200600477