Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates
Gulzeinep Begimova
1
,
E Yu Tupikina
2
,
Valentina Yu
1
,
Gleb S. Denisov
2
,
Michael Bodensteiner
3
,
Publication type: Journal Article
Publication date: 2016-04-18
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
The effect of hydrogen bonding to water on the 31P NMR chemical shift tensor in the titled compounds has been studied experimentally and simulated theoretically using the DFT-GIAO approach. It has been shown that the effect of hydrogen bonding on the 31P NMR parameters of trialkylphosphine oxides can be simulated at the GIAO-B3LYP/cc-pVDZ approximation. The influence of molecular conformation on the NMR parameters is small in these compounds. In contrast, the effect of molecular conformation can totally mask the effect of hydrogen bonding in the case of phenylphosphine oxides. The limiting case is a hydrogen bond with water. In these compounds the DFT-GIAO approach can be useful for the analysis of stronger hydrogen bonds only. The GIAO-B3LYP/cc-pVDZ approximation fails to reproduce the 31P NMR parameters of α-amino phosphonates. Thus, a combination of 31P NMR and low-cost calculations can be used especially effectively in the study of noncovalent interactions in polycrystalline and noncrystalline materia...
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35
Total citations:
35
Citations from 2024:
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(17%)
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GOST
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Begimova G. et al. Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates // Journal of Physical Chemistry C. 2016. Vol. 120. No. 16. pp. 8717-8729.
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Begimova G., Tupikina E. Yu., Yu V., Denisov G. S., Bodensteiner M., Shenderovich I. G. Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates // Journal of Physical Chemistry C. 2016. Vol. 120. No. 16. pp. 8717-8729.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jpcc.6b01140
UR - https://doi.org/10.1021/acs.jpcc.6b01140
TI - Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates
T2 - Journal of Physical Chemistry C
AU - Begimova, Gulzeinep
AU - Tupikina, E Yu
AU - Yu, Valentina
AU - Denisov, Gleb S.
AU - Bodensteiner, Michael
AU - Shenderovich, Ilya G.
PY - 2016
DA - 2016/04/18
PB - American Chemical Society (ACS)
SP - 8717-8729
IS - 16
VL - 120
SN - 1932-7447
SN - 1932-7455
ER -
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BibTex (up to 50 authors)
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@article{2016_Begimova,
author = {Gulzeinep Begimova and E Yu Tupikina and Valentina Yu and Gleb S. Denisov and Michael Bodensteiner and Ilya G. Shenderovich},
title = {Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates},
journal = {Journal of Physical Chemistry C},
year = {2016},
volume = {120},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/acs.jpcc.6b01140},
number = {16},
pages = {8717--8729},
doi = {10.1021/acs.jpcc.6b01140}
}
Cite this
MLA
Copy
Begimova, Gulzeinep, et al. “Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates.” Journal of Physical Chemistry C, vol. 120, no. 16, Apr. 2016, pp. 8717-8729. https://doi.org/10.1021/acs.jpcc.6b01140.
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