Mössbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na2[Fe(CN)5NO] ·2H2O

V. Rusanov; H. Paulsen; L. H. Böttger; H. Winkler; J. A. Wolny; N. Koop; Th Dorn; C. Janiak; A. X. Trautwein

doi:10.1007/s10751-008-9598-8

Mössbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na₂[Fe(CN)₅NO] ·2H₂O

V. Rusanov, H. Paulsen^*, L. H. Böttger, H. Winkler, J. A. Wolny, N. Koop, Th Dorn, C. Janiak, A. X. Trautwein

^*Korrespondierende/r Autor/-in für diese Arbeit

Abstract

The structure of the light-induced metastable state SII of Na ₂[Fe(CN)₅NO]·2H₂O was investigated by transmission Mössbauer spectroscopy (TMS) in the temperature range between 85 and 135 K, nuclear inelastic scattering (NIS) at 98 K using synchrotron radiation and density functional theory (DFT) calculations. The DFT and TMS results strongly support the view that the NO group in SII takes a side-on molecular orientation and, further, is dynamically displaced from one eclipsed, via a staggered, to a second eclipsed orientation. The population conditions for generating SII are optimal for measurements by TMS, yet they are modest for accumulating NIS spectra. Optimization of population conditions for NIS measurements is discussed and new NIS experiments on SII are proposed.

Originalsprache	Englisch
Zeitschrift	Hyperfine Interactions
Jahrgang	175
Ausgabenummer	1-3
Seiten (von - bis)	141-150
Seitenumfang	10
ISSN	0304-3843
DOIs	https://doi.org/10.1007/s10751-008-9598-8
Publikationsstatus	Veröffentlicht - 01.02.2007

Fördermittel

Acknowledgments Financial support by the Deutsche Forschungsgemeinschaft (DFG) is gratefully acknowledged. We thank A. I. Chumakov and U. Ponkratz from the ESRF in Grenoble, France for assistance within the NIS investigation of SII.

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10.1007/s10751-008-9598-8

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@article{e8c8e443ff044eadb7ee9bf81ad57c4f,

title = "M{\"o}ssbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na2[Fe(CN)5NO] ·2H2O",

abstract = "The structure of the light-induced metastable state SII of Na 2[Fe(CN)5NO]·2H2O was investigated by transmission M{\"o}ssbauer spectroscopy (TMS) in the temperature range between 85 and 135 K, nuclear inelastic scattering (NIS) at 98 K using synchrotron radiation and density functional theory (DFT) calculations. The DFT and TMS results strongly support the view that the NO group in SII takes a side-on molecular orientation and, further, is dynamically displaced from one eclipsed, via a staggered, to a second eclipsed orientation. The population conditions for generating SII are optimal for measurements by TMS, yet they are modest for accumulating NIS spectra. Optimization of population conditions for NIS measurements is discussed and new NIS experiments on SII are proposed.",

author = "V. Rusanov and H. Paulsen and B{\"o}ttger, \{L. H.\} and H. Winkler and Wolny, \{J. A.\} and N. Koop and Th Dorn and C. Janiak and Trautwein, \{A. X.\}",

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doi = "10.1007/s10751-008-9598-8",

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T1 - Mössbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na2[Fe(CN)5NO] ·2H2O

AU - Rusanov, V.

AU - Paulsen, H.

AU - Böttger, L. H.

AU - Winkler, H.

AU - Wolny, J. A.

AU - Koop, N.

AU - Dorn, Th

AU - Janiak, C.

AU - Trautwein, A. X.

PY - 2007/2/1

Y1 - 2007/2/1

N2 - The structure of the light-induced metastable state SII of Na 2[Fe(CN)5NO]·2H2O was investigated by transmission Mössbauer spectroscopy (TMS) in the temperature range between 85 and 135 K, nuclear inelastic scattering (NIS) at 98 K using synchrotron radiation and density functional theory (DFT) calculations. The DFT and TMS results strongly support the view that the NO group in SII takes a side-on molecular orientation and, further, is dynamically displaced from one eclipsed, via a staggered, to a second eclipsed orientation. The population conditions for generating SII are optimal for measurements by TMS, yet they are modest for accumulating NIS spectra. Optimization of population conditions for NIS measurements is discussed and new NIS experiments on SII are proposed.

AB - The structure of the light-induced metastable state SII of Na 2[Fe(CN)5NO]·2H2O was investigated by transmission Mössbauer spectroscopy (TMS) in the temperature range between 85 and 135 K, nuclear inelastic scattering (NIS) at 98 K using synchrotron radiation and density functional theory (DFT) calculations. The DFT and TMS results strongly support the view that the NO group in SII takes a side-on molecular orientation and, further, is dynamically displaced from one eclipsed, via a staggered, to a second eclipsed orientation. The population conditions for generating SII are optimal for measurements by TMS, yet they are modest for accumulating NIS spectra. Optimization of population conditions for NIS measurements is discussed and new NIS experiments on SII are proposed.

UR - https://www.scopus.com/pages/publications/45749088475

U2 - 10.1007/s10751-008-9598-8

DO - 10.1007/s10751-008-9598-8

M3 - Journal articles

AN - SCOPUS:45749088475

SN - 0304-3843

VL - 175

SP - 141

EP - 150

JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-3

ER -