TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=0035972718&partnerID=8YFLogxK
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 -
