Hyperfine and magnetic properties of 19e- (electron reservoir) sandwiches of Fe(I), C5R5FeC6R6 (where R=H or CH3) and (C6(CH3)6)2Fe+: Mössbauer experiments and molecular orbital calculations

J. P. Mariot; J. Guillin; F. Varret; S. Lauer; A. Trautwein

doi:10.1007/BF02396917

Hyperfine and magnetic properties of 19e^- (electron reservoir) sandwiches of Fe(I), C₅R₅FeC₆R₆ (where R=H or CH₃) and (C₆(CH₃₎₆₎₂Fe⁺: Mössbauer experiments and molecular orbital calculations

J. P. Mariot^*, J. Guillin, F. Varret, S. Lauer, A. Trautwein

^*Corresponding author for this work

Institute of Physics

Université du Maine

8 Citations (Scopus)

Abstract

The four compounds C₅H₅FeC₆H₆, C₅H₅Fe(CH₃₎₆, C₅(CH₃₎₅FeC₆(CH₃₎₆ and (C₆(CH₃₎₆₎₂Fe⁺ were studied by Mössbauer spectroscopy on powders. On the basis of semi-empirical molecular orbital calculation (Iterative Extended Hückel with self-consistence of the charge) in which parameters derived from X-ray data are used, we have modelized the thermal behaviour of the electric field gradient (EFG) tensor from 4 K to 300 K. The reduction in magnitude of electronic observables (e.g. spin orbit coupling constant and EFG magnitude) gave evidence for a dynamic Jahn-Teller effect. Spectra in a high magnetic field (6 teslas) confirmed the paramagnetic behaviour of the compounds. The sign of the EFG tensor, the magnetic hyperfine field tensor and its orientation with respect to the EFG tensor were determined.

Original language	English
Journal	Hyperfine Interactions
Volume	30
Issue number	3
Pages (from-to)	221-251
Number of pages	31
ISSN	0304-3843
DOIs	https://doi.org/10.1007/BF02396917
Publication status	Published - 01.08.1986

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@article{01eeb188d51b4e4fa9bd8eb84bb38926,

title = "Hyperfine and magnetic properties of 19e- (electron reservoir) sandwiches of Fe(I), C5R5FeC6R6 (where R=H or CH3) and (C6(CH3)6)2Fe+: M{\"o}ssbauer experiments and molecular orbital calculations",

abstract = "The four compounds C5H5FeC6H6, C5H5Fe(CH3)6, C5(CH3)5FeC6(CH3)6 and (C6(CH3)6)2Fe+ were studied by M{\"o}ssbauer spectroscopy on powders. On the basis of semi-empirical molecular orbital calculation (Iterative Extended H{\"u}ckel with self-consistence of the charge) in which parameters derived from X-ray data are used, we have modelized the thermal behaviour of the electric field gradient (EFG) tensor from 4 K to 300 K. The reduction in magnitude of electronic observables (e.g. spin orbit coupling constant and EFG magnitude) gave evidence for a dynamic Jahn-Teller effect. Spectra in a high magnetic field (6 teslas) confirmed the paramagnetic behaviour of the compounds. The sign of the EFG tensor, the magnetic hyperfine field tensor and its orientation with respect to the EFG tensor were determined.",

author = "Mariot, {J. P.} and J. Guillin and F. Varret and S. Lauer and A. Trautwein",

year = "1986",

month = aug,

day = "1",

doi = "10.1007/BF02396917",

language = "English",

volume = "30",

pages = "221--251",

journal = "Hyperfine Interactions",

issn = "0304-3843",

number = "3",

}

Hyperfine and magnetic properties of 19e^- (electron reservoir) sandwiches of Fe(I), C₅R₅FeC₆R₆ (where R=H or CH₃) and (C₆(CH₃₎₆₎₂Fe⁺: Mössbauer experiments and molecular orbital calculations. / Mariot, J. P.; Guillin, J.; Varret, F. et al.
In: Hyperfine Interactions, Vol. 30, No. 3, 01.08.1986, p. 221-251.

Research output: Journal Articles › Journal articles › Research › peer-review

TY - JOUR

T1 - Hyperfine and magnetic properties of 19e- (electron reservoir) sandwiches of Fe(I), C5R5FeC6R6 (where R=H or CH3) and (C6(CH3)6)2Fe+: Mössbauer experiments and molecular orbital calculations

AU - Mariot, J. P.

AU - Guillin, J.

AU - Varret, F.

AU - Lauer, S.

AU - Trautwein, A.

PY - 1986/8/1

Y1 - 1986/8/1

N2 - The four compounds C5H5FeC6H6, C5H5Fe(CH3)6, C5(CH3)5FeC6(CH3)6 and (C6(CH3)6)2Fe+ were studied by Mössbauer spectroscopy on powders. On the basis of semi-empirical molecular orbital calculation (Iterative Extended Hückel with self-consistence of the charge) in which parameters derived from X-ray data are used, we have modelized the thermal behaviour of the electric field gradient (EFG) tensor from 4 K to 300 K. The reduction in magnitude of electronic observables (e.g. spin orbit coupling constant and EFG magnitude) gave evidence for a dynamic Jahn-Teller effect. Spectra in a high magnetic field (6 teslas) confirmed the paramagnetic behaviour of the compounds. The sign of the EFG tensor, the magnetic hyperfine field tensor and its orientation with respect to the EFG tensor were determined.

AB - The four compounds C5H5FeC6H6, C5H5Fe(CH3)6, C5(CH3)5FeC6(CH3)6 and (C6(CH3)6)2Fe+ were studied by Mössbauer spectroscopy on powders. On the basis of semi-empirical molecular orbital calculation (Iterative Extended Hückel with self-consistence of the charge) in which parameters derived from X-ray data are used, we have modelized the thermal behaviour of the electric field gradient (EFG) tensor from 4 K to 300 K. The reduction in magnitude of electronic observables (e.g. spin orbit coupling constant and EFG magnitude) gave evidence for a dynamic Jahn-Teller effect. Spectra in a high magnetic field (6 teslas) confirmed the paramagnetic behaviour of the compounds. The sign of the EFG tensor, the magnetic hyperfine field tensor and its orientation with respect to the EFG tensor were determined.

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DO - 10.1007/BF02396917

M3 - Journal articles

AN - SCOPUS:3743071239

SN - 0304-3843

VL - 30

SP - 221

EP - 251

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 3

ER -

Hyperfine and magnetic properties of 19e^- (electron reservoir) sandwiches of Fe(I), C₅R₅FeC₆R₆ (where R=H or CH₃) and (C₆(CH₃₎₆₎₂Fe⁺: Mössbauer experiments and molecular orbital calculations

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