Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies
Liudmila I Savostina
1
,
Ilya A Bezkishko
2
,
Andrey V Petrov
2
,
Andrey Petrov
2
,
Evgeny N. Dulov
1
,
Rustem Zairov
2, 3
,
Vasily A Miluykov
2
,
Vasili Miluykov
2
,
Farit G. Vagizov
1
,
2
Тип публикации: Journal Article
Дата публикации: 2023-05-25
scimago Q2
wos Q1
БС1
SJR: 0.676
CiteScore: 5.1
Impact factor: 2.9
ISSN: 02767333, 15206041
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Краткое описание
A series of phosphaferrocenes with different numbers of phosphorus atoms and phenyl groups in the cyclopentadienyl ring were successfully synthesized and studied by Mössbauer spectroscopy. Revealed Mössbauer hyperfine parameters are in line with density functional theory (DFT) calculations. It was found that substitution of CH-units by phosphorus atoms in the cyclopentadienyl ring affects the population of the molecular orbitals related to iron. These changes influence on Mössbauer hyperfine parameters, especially on the quadrupole splitting values. Intermolecular vibrations were analyzed in terms of the Debye model of solids based on the temperature dependence of Mössbauer absorption. The characteristic lattice Debye temperatures and the intermolecular force constants were calculated for each studied sample.
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Zinnatullin A. L. et al. Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies // Organometallics. 2023. Vol. 42. No. 13. pp. 1538-1549.
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Zinnatullin A. L., Zagidullin A. A., Savostina L. I., Savostina L. I., Bezkishko I. A., Petrov A. V., Petrov A., Dulov E. N., Zairov R., Miluykov V. A., Miluykov V., Vagizov F. G., Vagizov F. G. Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies // Organometallics. 2023. Vol. 42. No. 13. pp. 1538-1549.
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TY - JOUR
DO - 10.1021/acs.organomet.3c00133
UR - https://pubs.acs.org/doi/10.1021/acs.organomet.3c00133
TI - Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies
T2 - Organometallics
AU - Zinnatullin, Almaz L.
AU - Zagidullin, Almaz A
AU - Savostina, Liudmila I
AU - Savostina, Ludmila I.
AU - Bezkishko, Ilya A
AU - Petrov, Andrey V
AU - Petrov, Andrey
AU - Dulov, Evgeny N.
AU - Zairov, Rustem
AU - Miluykov, Vasily A
AU - Miluykov, Vasili
AU - Vagizov, Farit G.
AU - Vagizov, F. G.
PY - 2023
DA - 2023/05/25
PB - American Chemical Society (ACS)
SP - 1538-1549
IS - 13
VL - 42
SN - 0276-7333
SN - 1520-6041
ER -
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@article{2023_Zinnatullin,
author = {Almaz L. Zinnatullin and Almaz A Zagidullin and Liudmila I Savostina and Ludmila I. Savostina and Ilya A Bezkishko and Andrey V Petrov and Andrey Petrov and Evgeny N. Dulov and Rustem Zairov and Vasily A Miluykov and Vasili Miluykov and Farit G. Vagizov and F. G. Vagizov},
title = {Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies},
journal = {Organometallics},
year = {2023},
volume = {42},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://pubs.acs.org/doi/10.1021/acs.organomet.3c00133},
number = {13},
pages = {1538--1549},
doi = {10.1021/acs.organomet.3c00133}
}
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Zinnatullin, Almaz L., et al. “Effect of Phosphorus Substitution in the Cyclopentadienyl Ring of Ferrocene: Combined Mössbauer Spectroscopy and DFT Studies.” Organometallics, vol. 42, no. 13, May. 2023, pp. 1538-1549. https://pubs.acs.org/doi/10.1021/acs.organomet.3c00133.