Physical Chemistry Chemical Physics, volume 24, issue 11, pages 7121-7133
Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds.
Publication type: Journal Article
Publication date: 2022-02-25
Journal:
Physical Chemistry Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 14639076, 14639084
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
In this work we evaluate the possibility of using the NMR and IR spectral properties of the PO group to estimate the geometry and strength of hydrogen bonds which it forms with OH-, NH- and CH-acids. The results of the DFT study of 70 hydrogen-bonded 1 : 1 complexes of a model trimethylphosphine oxide, Me3PO, with various proton donors in the gas phase and in aprotic medium (modelled as a polarizable continuum) are presented. Four types of hydrogen bonds with the general formula Me3PO⋯H-A were considered, where the A atom is O, C, and N (neutral or cationic acids). Within the selected set of complexes the hydrogen bond energy varies over a wide range (ca. 0-85 kJ mol-1). We show that it is possible to use simple correlations to estimate the energy and geometry of OHO, NHO and CHO hydrogen bonds from the changes of isotropic 31P NMR chemical shifts and harmonic PO stretching vibration frequencies upon complexation. Such correlations also could be used to estimate the proton-donating ability (and Brønsted acidity; pKa) of OH acids.
Citations by journals
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1
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Molecules
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Molecules
1 publication, 33.33%
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ChemPhysChem
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ChemPhysChem
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Organic and Biomolecular Chemistry
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Citations by publishers
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1
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 33.33%
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Wiley
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Wiley
1 publication, 33.33%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 33.33%
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1
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Kostin M. A., Pylaeva S. A., Tolstoy P. M. Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds. // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 11. pp. 7121-7133.
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Kostin M. A., Pylaeva S. A., Tolstoy P. M. Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds. // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 11. pp. 7121-7133.
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TY - JOUR
DO - 10.1039/D1CP05939D
UR - https://doi.org/10.1039%2FD1CP05939D
TI - Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds.
T2 - Physical Chemistry Chemical Physics
AU - Kostin, Mikhail A
AU - Pylaeva, Svetlana A
AU - Tolstoy, Peter M.
PY - 2022
DA - 2022/02/25 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 7121-7133
IS - 11
VL - 24
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2022_Kostin,
author = {Mikhail A Kostin and Svetlana A Pylaeva and Peter M. Tolstoy},
title = {Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds.},
journal = {Physical Chemistry Chemical Physics},
year = {2022},
volume = {24},
publisher = {Royal Society of Chemistry (RSC)},
month = {feb},
url = {https://doi.org/10.1039%2FD1CP05939D},
number = {11},
pages = {7121--7133},
doi = {10.1039/D1CP05939D}
}
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MLA
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Kostin, Mikhail A., et al. “Phosphine oxides as NMR and IR spectroscopic probes for the estimation of the geometry and energy of PO⋯H-A hydrogen bonds..” Physical Chemistry Chemical Physics, vol. 24, no. 11, Feb. 2022, pp. 7121-7133. https://doi.org/10.1039%2FD1CP05939D.
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