Vibrational and mossbauer spectra of Mn(Fe(CN)5NO)m complexes (M = ScIII, YIII, LaIII, FeII). A normal coordinate treatment

O. Zakharieva; V. Rusanov; A. X. Trautwein

doi:10.1016/S0022-2860(00)00892-9

Vibrational and mossbauer spectra of Mn(Fe(CN)5NO)m complexes (M = ScIII, YIII, LaIII, FeII). A normal coordinate treatment

O. Zakharieva^*, V. Rusanov, A. X. Trautwein

^*Corresponding author for this work

Institute of Physics

University of Sofia

1 Citation (Scopus)

Abstract

The influence of the outer sphere cations (Sc, Y, La, Fe) on the position and intensity of the [Fe(CN)₅NO]^2- vibrational bands as well as on the Mössbauer parameters is explored with ab initio calculations and normal coordinate analysis (NCA). The B3LYP calculations show redistribution of the electron density caused by the second coordination sphere of Fe. Changes in the force field and in the vibrational eigenvectors are obtained with NCA. Both the theoretical and experimental results are combined in order to present a coherent picture of the role of the second coordination sphere.

Original language	English
Journal	Journal of Molecular Structure
Volume	565-566
Pages (from-to)	165-171
Number of pages	7
ISSN	0022-2860
DOIs	https://doi.org/10.1016/S0022-2860(00)00892-9
Publication status	Published - 30.05.2001

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10.1016/S0022-2860(00)00892-9

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title = "Vibrational and mossbauer spectra of Mn(Fe(CN)5NO)m complexes (M = ScIII, YIII, LaIII, FeII). A normal coordinate treatment",

abstract = "The influence of the outer sphere cations (Sc, Y, La, Fe) on the position and intensity of the [Fe(CN)5NO]2- vibrational bands as well as on the M{\"o}ssbauer parameters is explored with ab initio calculations and normal coordinate analysis (NCA). The B3LYP calculations show redistribution of the electron density caused by the second coordination sphere of Fe. Changes in the force field and in the vibrational eigenvectors are obtained with NCA. Both the theoretical and experimental results are combined in order to present a coherent picture of the role of the second coordination sphere.",

author = "O. Zakharieva and V. Rusanov and Trautwein, \{A. X.\}",

year = "2001",

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doi = "10.1016/S0022-2860(00)00892-9",

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T1 - Vibrational and mossbauer spectra of Mn(Fe(CN)5NO)m complexes (M = ScIII, YIII, LaIII, FeII). A normal coordinate treatment

AU - Zakharieva, O.

AU - Rusanov, V.

AU - Trautwein, A. X.

PY - 2001/5/30

Y1 - 2001/5/30

N2 - The influence of the outer sphere cations (Sc, Y, La, Fe) on the position and intensity of the [Fe(CN)5NO]2- vibrational bands as well as on the Mössbauer parameters is explored with ab initio calculations and normal coordinate analysis (NCA). The B3LYP calculations show redistribution of the electron density caused by the second coordination sphere of Fe. Changes in the force field and in the vibrational eigenvectors are obtained with NCA. Both the theoretical and experimental results are combined in order to present a coherent picture of the role of the second coordination sphere.

AB - The influence of the outer sphere cations (Sc, Y, La, Fe) on the position and intensity of the [Fe(CN)5NO]2- vibrational bands as well as on the Mössbauer parameters is explored with ab initio calculations and normal coordinate analysis (NCA). The B3LYP calculations show redistribution of the electron density caused by the second coordination sphere of Fe. Changes in the force field and in the vibrational eigenvectors are obtained with NCA. Both the theoretical and experimental results are combined in order to present a coherent picture of the role of the second coordination sphere.

UR - https://www.scopus.com/pages/publications/0035972718

U2 - 10.1016/S0022-2860(00)00892-9

DO - 10.1016/S0022-2860(00)00892-9

M3 - Journal articles

AN - SCOPUS:0035972718

SN - 0022-2860

VL - 565-566

SP - 165

EP - 171

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Vibrational and mossbauer spectra of Mn(Fe(CN)5NO)m complexes (M = ScIII, YIII, LaIII, FeII). A normal coordinate treatment

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