The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study
Тип публикации: Journal Article
Дата публикации: 2016-08-24
scimago Q2
wos Q2
БС2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
27529380
Physical and Theoretical Chemistry
Краткое описание
The nondestructive reversible complexation of the macrocyclic group 11 metal pyrazolates {[3,5-(CF3)2Pz]M}3 (M = Cu(I), Ag(I)) to the halogen atom X = Cl, Br of η(3)-allyliron tricarbonyl halides (η(3)-2-R-C3H4)Fe(CO)3X is revealed by the variable-temperature spectroscopic (IR, NMR) study combined with density functional theory calculations. The composition of all complexes at room temperature is determined as 1:1. In the case of the [AgL]3 macrocycle, complexes 1:2 are observed at low temperature (<260 K). The complex's stability depends on the substituents in the allyl fragment and halide ligand as well as on the metal atom (Ag(I), Cu(I)) in the macrocycle. For bulky substituents (Me and Ph) the endo/exo equilibrium of the parent (η(3)-2-R-C3H4)Fe(CO)3X shifts upon the complex formation in favor of the exo isomer due to additional noncovalent interactions of the substituent with macrocycle.
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Titov A. A. et al. The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study // Journal of Physical Chemistry A. 2016. Vol. 120. No. 35. pp. 7030-7036.
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Titov A. A., Guseva E. A., Filippov O. A., Babakhina G. M., Godovikov I. A., belkova N. V., Shubina E. S. The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study // Journal of Physical Chemistry A. 2016. Vol. 120. No. 35. pp. 7030-7036.
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TY - JOUR
DO - 10.1021/acs.jpca.6b06579
UR - https://doi.org/10.1021/acs.jpca.6b06579
TI - The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study
T2 - Journal of Physical Chemistry A
AU - Titov, Aleksei A
AU - Guseva, Ekaterina A
AU - Filippov, Oleg A.
AU - Babakhina, Galina M
AU - Godovikov, Ivan A
AU - belkova, Natalia V.
AU - Shubina, Elena S.
PY - 2016
DA - 2016/08/24
PB - American Chemical Society (ACS)
SP - 7030-7036
IS - 35
VL - 120
PMID - 27529380
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2016_Titov,
author = {Aleksei A Titov and Ekaterina A Guseva and Oleg A. Filippov and Galina M Babakhina and Ivan A Godovikov and Natalia V. belkova and Elena S. Shubina},
title = {The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study},
journal = {Journal of Physical Chemistry A},
year = {2016},
volume = {120},
publisher = {American Chemical Society (ACS)},
month = {aug},
url = {https://doi.org/10.1021/acs.jpca.6b06579},
number = {35},
pages = {7030--7036},
doi = {10.1021/acs.jpca.6b06579}
}
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MLA
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Titov, Aleksei A., et al. “The Role of Weak Interactions in Strong Intermolecular M···Cl Complexes of Coinage Metal Pyrazolates: Spectroscopic and DFT Study.” Journal of Physical Chemistry A, vol. 120, no. 35, Aug. 2016, pp. 7030-7036. https://doi.org/10.1021/acs.jpca.6b06579.
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