Potential propelling and rotating functions of propeller-type complexes. I. Preparation and molecular dynamics simulation of tris(S-2,3-diaminopropionato) cobalt(III)

Hong Ling Liu, Hiroyuki Ishida, Yuzo Yoshikawa

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3 Citations (Scopus)

Abstract

Four optically active geometric isomers of tris(S-2,3-diaminopropionato) cobalt(III) were prepared and separated by ion-exchange column chromatography on SP-Sephadex (C-25). The identification of the four diastereomers is based on the elution order of the complexes, elemental analysis, electronic spectra, circular dichroism spectra, 13C NMR spectra, X-ray structure analysis and comparison of these properties with those of analogous series consisting of three isomers of the bis(S-2,3-diaminopropionato)cobalt(III) ion. Structure optimization and molecular dynamics (MD) simulation of the system, consisting of the propeller-type complex fac-tris(S-2,3-diaminopropionato)cobalt(III) and 240 water molecules, were performed using AMBER 6. The results of the MD simulation suggest that distinct propelling and rotating behavior can be obtained in this complex in aqueous solution.

Original languageEnglish
Pages (from-to)343-354
Number of pages12
JournalJournal of Coordination Chemistry
Volume58
Issue number4
DOIs
Publication statusPublished - Mar 10 2005

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propellers
Propellers
Cobalt
Molecular dynamics
cobalt
molecular dynamics
Isomers
preparation
Computer simulation
isomers
Column chromatography
elution
simulation
Dichroism
chromatography
electronic spectra
dichroism
Ion exchange
ions
Nuclear magnetic resonance

Keywords

  • Cobalt(III)
  • Molecular dynamics simulation
  • Propeller-type complexes
  • Propelling and rotating functions

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

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title = "Potential propelling and rotating functions of propeller-type complexes. I. Preparation and molecular dynamics simulation of tris(S-2,3-diaminopropionato) cobalt(III)",
abstract = "Four optically active geometric isomers of tris(S-2,3-diaminopropionato) cobalt(III) were prepared and separated by ion-exchange column chromatography on SP-Sephadex (C-25). The identification of the four diastereomers is based on the elution order of the complexes, elemental analysis, electronic spectra, circular dichroism spectra, 13C NMR spectra, X-ray structure analysis and comparison of these properties with those of analogous series consisting of three isomers of the bis(S-2,3-diaminopropionato)cobalt(III) ion. Structure optimization and molecular dynamics (MD) simulation of the system, consisting of the propeller-type complex fac-tris(S-2,3-diaminopropionato)cobalt(III) and 240 water molecules, were performed using AMBER 6. The results of the MD simulation suggest that distinct propelling and rotating behavior can be obtained in this complex in aqueous solution.",
keywords = "Cobalt(III), Molecular dynamics simulation, Propeller-type complexes, Propelling and rotating functions",
author = "Liu, {Hong Ling} and Hiroyuki Ishida and Yuzo Yoshikawa",
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T1 - Potential propelling and rotating functions of propeller-type complexes. I. Preparation and molecular dynamics simulation of tris(S-2,3-diaminopropionato) cobalt(III)

AU - Liu, Hong Ling

AU - Ishida, Hiroyuki

AU - Yoshikawa, Yuzo

PY - 2005/3/10

Y1 - 2005/3/10

N2 - Four optically active geometric isomers of tris(S-2,3-diaminopropionato) cobalt(III) were prepared and separated by ion-exchange column chromatography on SP-Sephadex (C-25). The identification of the four diastereomers is based on the elution order of the complexes, elemental analysis, electronic spectra, circular dichroism spectra, 13C NMR spectra, X-ray structure analysis and comparison of these properties with those of analogous series consisting of three isomers of the bis(S-2,3-diaminopropionato)cobalt(III) ion. Structure optimization and molecular dynamics (MD) simulation of the system, consisting of the propeller-type complex fac-tris(S-2,3-diaminopropionato)cobalt(III) and 240 water molecules, were performed using AMBER 6. The results of the MD simulation suggest that distinct propelling and rotating behavior can be obtained in this complex in aqueous solution.

AB - Four optically active geometric isomers of tris(S-2,3-diaminopropionato) cobalt(III) were prepared and separated by ion-exchange column chromatography on SP-Sephadex (C-25). The identification of the four diastereomers is based on the elution order of the complexes, elemental analysis, electronic spectra, circular dichroism spectra, 13C NMR spectra, X-ray structure analysis and comparison of these properties with those of analogous series consisting of three isomers of the bis(S-2,3-diaminopropionato)cobalt(III) ion. Structure optimization and molecular dynamics (MD) simulation of the system, consisting of the propeller-type complex fac-tris(S-2,3-diaminopropionato)cobalt(III) and 240 water molecules, were performed using AMBER 6. The results of the MD simulation suggest that distinct propelling and rotating behavior can be obtained in this complex in aqueous solution.

KW - Cobalt(III)

KW - Molecular dynamics simulation

KW - Propeller-type complexes

KW - Propelling and rotating functions

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