Magnetic properties and electronic structure of five- and six-coordinate manganese(II)2,6-bis (benzimidazol-2-yl) pyridine complexes

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • Wolfgang Linert
  • Franz Renz
  • Roman Boca

Organisationseinheiten

Externe Organisationen

  • Technische Universität Wien (TUW)
  • Slowakische Technische Universität Bratislava (STU)
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Details

OriginalspracheEnglisch
Seiten (von - bis)293-309
Seitenumfang17
FachzeitschriftJournal of coordination chemistry
Jahrgang40
Ausgabenummer4
PublikationsstatusVeröffentlicht - 1996

Abstract

Two manganese(II) complexes with the terdentate ligand 2,6-bis(benzimidazol-2-yl)pyridine, namely [Mn(bzimpy)2(ClO4)2], 1 and [Mn(bzimpy)Cl2]·0.5MeOH, 2, have been investigated by magnetic susceptibility measurements in the temperature range 18 to 300 K. Electron spin resonance has been measured in solid state and frozen solution at 77 K. Parameters for the magnetic contributions to the Hamiltonian obtained by these techniques confirm axial magnetic anisotropy. ACS data are: gav = 1.92 ± 0.04, lD/hcl = 0.9 ± 1.3 cm-1 and gav = 1.89, lD/hcl = 1.4 cm-1 for 1 and 2, respectively. The three found ESR resonances correspond to geff(1) = 1 99, geff(2) = 3.3 and geff(3) = 4.3. The highest field resonance exhibits a hyperfine sextet splitting of lAav/hcl = 92 × 10-4 cm-1 for both complexes. Well resolved forbidden transitions allow for an estimation of the zero-field splitting parameter being D/hc = -0.09 and 0.13 cm-1 for the two complexes, respectively. Ab initio MO-LCAO-SCF calculations on a double-zeta basis set indicate that complex 2 should be more stable than 1. The calculations also yielded information on electronic structure, bond-strengths and charge distribution within the complexes.

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Magnetic properties and electronic structure of five- and six-coordinate manganese(II)2,6-bis (benzimidazol-2-yl) pyridine complexes. / Linert, Wolfgang; Renz, Franz; Boca, Roman.
in: Journal of coordination chemistry, Jahrgang 40, Nr. 4, 1996, S. 293-309.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

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title = "Magnetic properties and electronic structure of five- and six-coordinate manganese(II)2,6-bis (benzimidazol-2-yl) pyridine complexes",
abstract = "Two manganese(II) complexes with the terdentate ligand 2,6-bis(benzimidazol-2-yl)pyridine, namely [Mn(bzimpy)2(ClO4)2], 1 and [Mn(bzimpy)Cl2]·0.5MeOH, 2, have been investigated by magnetic susceptibility measurements in the temperature range 18 to 300 K. Electron spin resonance has been measured in solid state and frozen solution at 77 K. Parameters for the magnetic contributions to the Hamiltonian obtained by these techniques confirm axial magnetic anisotropy. ACS data are: gav = 1.92 ± 0.04, lD/hcl = 0.9 ± 1.3 cm-1 and gav = 1.89, lD/hcl = 1.4 cm-1 for 1 and 2, respectively. The three found ESR resonances correspond to geff(1) = 1 99, geff(2) = 3.3 and geff(3) = 4.3. The highest field resonance exhibits a hyperfine sextet splitting of lAav/hcl = 92 × 10-4 cm-1 for both complexes. Well resolved forbidden transitions allow for an estimation of the zero-field splitting parameter being D/hc = -0.09 and 0.13 cm-1 for the two complexes, respectively. Ab initio MO-LCAO-SCF calculations on a double-zeta basis set indicate that complex 2 should be more stable than 1. The calculations also yielded information on electronic structure, bond-strengths and charge distribution within the complexes.",
keywords = "Benzimidazole, E.s.r, Magnetochemistry, Manganese(II)",
author = "Wolfgang Linert and Franz Renz and Roman Boca",
note = "Funding Information: Thanks are due to the fonds {\textquoteleft}Zur Forderung der wissenschaftlichen Forschung in Ostereich{\textquoteright} (Project 10818). the Slovak Grant Agency and to the exchange program between Austria and Slovakia (Project 6 Os3) for financial support.",
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volume = "40",
pages = "293--309",
journal = "Journal of coordination chemistry",
issn = "0095-8972",
publisher = "Taylor and Francis Ltd.",
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Download

TY - JOUR

T1 - Magnetic properties and electronic structure of five- and six-coordinate manganese(II)2,6-bis (benzimidazol-2-yl) pyridine complexes

AU - Linert, Wolfgang

AU - Renz, Franz

AU - Boca, Roman

N1 - Funding Information: Thanks are due to the fonds ‘Zur Forderung der wissenschaftlichen Forschung in Ostereich’ (Project 10818). the Slovak Grant Agency and to the exchange program between Austria and Slovakia (Project 6 Os3) for financial support.

PY - 1996

Y1 - 1996

N2 - Two manganese(II) complexes with the terdentate ligand 2,6-bis(benzimidazol-2-yl)pyridine, namely [Mn(bzimpy)2(ClO4)2], 1 and [Mn(bzimpy)Cl2]·0.5MeOH, 2, have been investigated by magnetic susceptibility measurements in the temperature range 18 to 300 K. Electron spin resonance has been measured in solid state and frozen solution at 77 K. Parameters for the magnetic contributions to the Hamiltonian obtained by these techniques confirm axial magnetic anisotropy. ACS data are: gav = 1.92 ± 0.04, lD/hcl = 0.9 ± 1.3 cm-1 and gav = 1.89, lD/hcl = 1.4 cm-1 for 1 and 2, respectively. The three found ESR resonances correspond to geff(1) = 1 99, geff(2) = 3.3 and geff(3) = 4.3. The highest field resonance exhibits a hyperfine sextet splitting of lAav/hcl = 92 × 10-4 cm-1 for both complexes. Well resolved forbidden transitions allow for an estimation of the zero-field splitting parameter being D/hc = -0.09 and 0.13 cm-1 for the two complexes, respectively. Ab initio MO-LCAO-SCF calculations on a double-zeta basis set indicate that complex 2 should be more stable than 1. The calculations also yielded information on electronic structure, bond-strengths and charge distribution within the complexes.

AB - Two manganese(II) complexes with the terdentate ligand 2,6-bis(benzimidazol-2-yl)pyridine, namely [Mn(bzimpy)2(ClO4)2], 1 and [Mn(bzimpy)Cl2]·0.5MeOH, 2, have been investigated by magnetic susceptibility measurements in the temperature range 18 to 300 K. Electron spin resonance has been measured in solid state and frozen solution at 77 K. Parameters for the magnetic contributions to the Hamiltonian obtained by these techniques confirm axial magnetic anisotropy. ACS data are: gav = 1.92 ± 0.04, lD/hcl = 0.9 ± 1.3 cm-1 and gav = 1.89, lD/hcl = 1.4 cm-1 for 1 and 2, respectively. The three found ESR resonances correspond to geff(1) = 1 99, geff(2) = 3.3 and geff(3) = 4.3. The highest field resonance exhibits a hyperfine sextet splitting of lAav/hcl = 92 × 10-4 cm-1 for both complexes. Well resolved forbidden transitions allow for an estimation of the zero-field splitting parameter being D/hc = -0.09 and 0.13 cm-1 for the two complexes, respectively. Ab initio MO-LCAO-SCF calculations on a double-zeta basis set indicate that complex 2 should be more stable than 1. The calculations also yielded information on electronic structure, bond-strengths and charge distribution within the complexes.

KW - Benzimidazole

KW - E.s.r

KW - Magnetochemistry

KW - Manganese(II)

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U2 - 10.1080/00958979608024534

DO - 10.1080/00958979608024534

M3 - Article

AN - SCOPUS:0346162175

VL - 40

SP - 293

EP - 309

JO - Journal of coordination chemistry

JF - Journal of coordination chemistry

SN - 0095-8972

IS - 4

ER -