4,6-Bis(trifluoromethyl)-N,N′-di-tert-butyl-1,3-phenylenebis(aminoxyl) and its bis(hexafluoroacetylacetonato)manganese(II) complex: Synthesis, X-ray crystallography, and magnetism

Andrzej Rajca, Suchada Rajca, Jirawat Wongsriratanakul, Charles R. Ross

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Synthesis, crystallography, and magnetic characterization of bis(aminoxyl) 1 and its 2:1 complex with Mn(hfac)2 (2) are described. X-ray structure of 2 (at 20 K) provides one of the rare examples of discrete molecules found for the complexes of Mn(hfac)2 and bis(aminoxyls). The differences in conformations of the bis(aminoxyl) moieties in 1 and 2 lead to ferromagnetic and antiferromagnetic exchange coupling through the 1,3-phenylene moiety, in 1 and 2, respectively, as determined by SQUID susceptometry. DFT calculations (at the crystallographic geometries) give the triplet and the singlet ground states for I and for bis(aminoxyl) in 2, respectively. Two analogous conformations of the bis(aminoxyl) are proposed to be responsible for the unprecedented S-shaped time dependence for the conversion from the singlet to the triplet state of 1 in 2-methyltetrahydrofuran.

Original languageEnglish (US)
Pages (from-to)1669-1675
Number of pages7
JournalPolyhedron
Volume20
Issue number11-14
DOIs
StatePublished - May 30 2001

Fingerprint

Crystallography
X ray crystallography
X Ray Crystallography
Magnetism
Manganese
atomic energy levels
crystallography
time dependence
Conformations
manganese
X-Rays
Exchange coupling
ground state
SQUIDs
synthesis
geometry
Discrete Fourier transforms
Ground state
molecules
x rays

Keywords

  • 2-Methyltetrahydrofuran
  • Bis(Aminoxyl)
  • DFT calculations
  • Mn(hfac)

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

4,6-Bis(trifluoromethyl)-N,N′-di-tert-butyl-1,3-phenylenebis(aminoxyl) and its bis(hexafluoroacetylacetonato)manganese(II) complex : Synthesis, X-ray crystallography, and magnetism. / Rajca, Andrzej; Rajca, Suchada; Wongsriratanakul, Jirawat; Ross, Charles R.

In: Polyhedron, Vol. 20, No. 11-14, 30.05.2001, p. 1669-1675.

Research output: Contribution to journalArticle

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abstract = "Synthesis, crystallography, and magnetic characterization of bis(aminoxyl) 1 and its 2:1 complex with Mn(hfac)2 (2) are described. X-ray structure of 2 (at 20 K) provides one of the rare examples of discrete molecules found for the complexes of Mn(hfac)2 and bis(aminoxyls). The differences in conformations of the bis(aminoxyl) moieties in 1 and 2 lead to ferromagnetic and antiferromagnetic exchange coupling through the 1,3-phenylene moiety, in 1 and 2, respectively, as determined by SQUID susceptometry. DFT calculations (at the crystallographic geometries) give the triplet and the singlet ground states for I and for bis(aminoxyl) in 2, respectively. Two analogous conformations of the bis(aminoxyl) are proposed to be responsible for the unprecedented S-shaped time dependence for the conversion from the singlet to the triplet state of 1 in 2-methyltetrahydrofuran.",
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N2 - Synthesis, crystallography, and magnetic characterization of bis(aminoxyl) 1 and its 2:1 complex with Mn(hfac)2 (2) are described. X-ray structure of 2 (at 20 K) provides one of the rare examples of discrete molecules found for the complexes of Mn(hfac)2 and bis(aminoxyls). The differences in conformations of the bis(aminoxyl) moieties in 1 and 2 lead to ferromagnetic and antiferromagnetic exchange coupling through the 1,3-phenylene moiety, in 1 and 2, respectively, as determined by SQUID susceptometry. DFT calculations (at the crystallographic geometries) give the triplet and the singlet ground states for I and for bis(aminoxyl) in 2, respectively. Two analogous conformations of the bis(aminoxyl) are proposed to be responsible for the unprecedented S-shaped time dependence for the conversion from the singlet to the triplet state of 1 in 2-methyltetrahydrofuran.

AB - Synthesis, crystallography, and magnetic characterization of bis(aminoxyl) 1 and its 2:1 complex with Mn(hfac)2 (2) are described. X-ray structure of 2 (at 20 K) provides one of the rare examples of discrete molecules found for the complexes of Mn(hfac)2 and bis(aminoxyls). The differences in conformations of the bis(aminoxyl) moieties in 1 and 2 lead to ferromagnetic and antiferromagnetic exchange coupling through the 1,3-phenylene moiety, in 1 and 2, respectively, as determined by SQUID susceptometry. DFT calculations (at the crystallographic geometries) give the triplet and the singlet ground states for I and for bis(aminoxyl) in 2, respectively. Two analogous conformations of the bis(aminoxyl) are proposed to be responsible for the unprecedented S-shaped time dependence for the conversion from the singlet to the triplet state of 1 in 2-methyltetrahydrofuran.

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