The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS

The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS

Four highly ordered hydrogen-bonded models of β-cyclodextrin (β-CD) and its inclusion complex with benzene were investigated by three different theoretical methods: classical quantum mechanics (QM) on AM1 and on the BP/TZVP-DISP3 level of approximation, and thirdly by classical molecular dynamics si...

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Bibliographic Details
Main Authors: Jutta Erika Helga Köhler, Nicole Grczelschak-Mick
Format: Article
Language:English
Published: Beilstein-Institut 2013-01-01
Series:Beilstein Journal of Organic Chemistry
Subjects:
AM1
benzene
COSMO-RS
cyclodextrin
hydrogen bonds
inclusion complex
molecular dynamics
quantum mechanics
Online Access:https://doi.org/10.3762/bjoc.9.15

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