Comparison of computational methods for enthalpic and entropic contributions in the enantiomeric discrimination by dimethyldiketopyridino-18-crown-6 ether

One-Sun Lee, Sungu Hwang, Doo Soo Chung

Research output: Contribution to journalArticle

Abstract

The enantiomeric recognition of dimethyldiketopyridino-18-crown-6 ether toward chiral amines was studied by molecular dynamics, free energy perturbation, and quantum mechanical calculations. The enthalpic and entropic contributions were evaluated. It was shown that the entropic contribution to the enantioselectivity decreased when the amine guest is large and has more π-π interaction with the host molecule.

Original languageEnglish
Pages (from-to)942-943
Number of pages2
JournalChemistry Letters
Issue number9
Publication statusPublished - 5 Sep 2002
Externally publishedYes

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Computational methods
Ether
Amines
Enantioselectivity
Free energy
Molecular dynamics
Molecules
18-crown-6

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Comparison of computational methods for enthalpic and entropic contributions in the enantiomeric discrimination by dimethyldiketopyridino-18-crown-6 ether. / Lee, One-Sun; Hwang, Sungu; Chung, Doo Soo.

In: Chemistry Letters, No. 9, 05.09.2002, p. 942-943.

Research output: Contribution to journalArticle

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