Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state
Publication type: Journal Article
Publication date: 2010-07-01
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
DFT computations successfully predict structural, energetic and spectral differences between the low- and high-spin forms of the Fe(II) spin crossover complexes with tris(pyrazol-1-yl)methane (HC(Pz) 3 ). The spectral differences in the mid-IR range, where ligand vibrations are active, are caused by changes of the force constants of the [Fe{HC(Pz) 3 } 2 ] 2+ cation. Concomitant geometry changes and interionic interactions play only minor role in the spectral effects, which allows to use the combined quantum-chemical/spectroscopic approach for diagnostics of metal spin state in the complexes. To predict the energy gap between the low- and high-spin forms, the anions must be taken into account.
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Griaznova T. P. et al. Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state // Chemical Physics Letters. 2010. Vol. 495. No. 1-3. pp. 50-54.
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Griaznova T. P., Shakirova O. G., Katsyuba S. A., Lavrenova L. G. Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state // Chemical Physics Letters. 2010. Vol. 495. No. 1-3. pp. 50-54.
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TY - JOUR
DO - 10.1016/j.cplett.2010.06.059
UR - https://doi.org/10.1016/j.cplett.2010.06.059
TI - Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state
T2 - Chemical Physics Letters
AU - Griaznova, T P
AU - Shakirova, O G
AU - Katsyuba, Sergey A.
AU - Lavrenova, L. G.
PY - 2010
DA - 2010/07/01
PB - Elsevier
SP - 50-54
IS - 1-3
VL - 495
SN - 0009-2614
SN - 1873-4448
ER -
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BibTex (up to 50 authors)
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@article{2010_Griaznova,
author = {T P Griaznova and O G Shakirova and Sergey A. Katsyuba and L. G. Lavrenova},
title = {Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state},
journal = {Chemical Physics Letters},
year = {2010},
volume = {495},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016/j.cplett.2010.06.059},
number = {1-3},
pages = {50--54},
doi = {10.1016/j.cplett.2010.06.059}
}
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MLA
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Griaznova, T. P., et al. “Variable temperature IR spectroscopy and quantum chemistry as the tool for diagnostics of metal spin state.” Chemical Physics Letters, vol. 495, no. 1-3, Jul. 2010, pp. 50-54. https://doi.org/10.1016/j.cplett.2010.06.059.
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