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Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift. / Чакалов, Эдем Рустемович; Shekurov, R.P.; Miluykov, V.A.; Толстой, Петр Михайлович.

In: Physical Chemistry Chemical Physics, Vol. 25, No. 43, 16.10.2023, p. 29486-29495.

Research output: Contribution to journal › Article › peer-review

Harvard

Чакалов, ЭР, Shekurov, RP, Miluykov, VA & Толстой, ПМ 2023, 'Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift', Physical Chemistry Chemical Physics, vol. 25, no. 43, pp. 29486-29495. https://doi.org/10.1039/d3cp03714b

APA

Чакалов, Э. Р., Shekurov, R. P., Miluykov, V. A., & Толстой, П. М. (2023). Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift. Physical Chemistry Chemical Physics, 25(43), 29486-29495. https://doi.org/10.1039/d3cp03714b

Vancouver

Чакалов ЭР, Shekurov RP, Miluykov VA, Толстой ПМ. Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift. Physical Chemistry Chemical Physics. 2023 Oct 16;25(43):29486-29495. https://doi.org/10.1039/d3cp03714b

Author

Чакалов, Эдем Рустемович ; Shekurov, R.P. ; Miluykov, V.A. ; Толстой, Петр Михайлович. / Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift. In: Physical Chemistry Chemical Physics. 2023 ; Vol. 25, No. 43. pp. 29486-29495.

BibTeX

@article{3860ca16b1744262bc40049762fb4fdc,
title = "Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift",
abstract = "The structure of the two intramolecular hydrogen-bonded motifs within ferrocene-1,1′-diyl-bisphosphinic acid, a cyclic dimer and a homoconjugated anion, has been experimentally revealed by NMR spectroscopy for a solution in a low-freezing polar aprotic CDF3/CDF2Cl medium at 100 K. Structure elucidation was achieved with the help of the H/D isotope effects on the 1H, 2H and, for the first time, 31P NMR chemical shifts. The questions of bridging hydron localization and origins of opposite signs of H/D isotope effects on the 31P NMR chemical shifts in the cyclic dimer and homoconjugated anion have also been addressed by DFT calculations, including numerical solution of the Schr{\"o}dinger equation for proton and deuteron vibrations in the anharmonic double well potentials.",
author = "Чакалов, {Эдем Рустемович} and R.P. Shekurov and V.A. Miluykov and Толстой, {Петр Михайлович}",
year = "2023",
month = oct,
day = "16",
doi = "10.1039/d3cp03714b",
language = "English",
volume = "25",
pages = "29486--29495",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "43",

}

RIS

TY - JOUR

T1 - Evidence of extremely short hydrogen bond in the homoconjugated ferrocene-1,1′-diyl-bisphosphinic acid anion: sign change of the H/D isotope effect on the 31P NMR chemical shift

AU - Чакалов, Эдем Рустемович

AU - Shekurov, R.P.

AU - Miluykov, V.A.

AU - Толстой, Петр Михайлович

PY - 2023/10/16

Y1 - 2023/10/16

N2 - The structure of the two intramolecular hydrogen-bonded motifs within ferrocene-1,1′-diyl-bisphosphinic acid, a cyclic dimer and a homoconjugated anion, has been experimentally revealed by NMR spectroscopy for a solution in a low-freezing polar aprotic CDF3/CDF2Cl medium at 100 K. Structure elucidation was achieved with the help of the H/D isotope effects on the 1H, 2H and, for the first time, 31P NMR chemical shifts. The questions of bridging hydron localization and origins of opposite signs of H/D isotope effects on the 31P NMR chemical shifts in the cyclic dimer and homoconjugated anion have also been addressed by DFT calculations, including numerical solution of the Schrödinger equation for proton and deuteron vibrations in the anharmonic double well potentials.

AB - The structure of the two intramolecular hydrogen-bonded motifs within ferrocene-1,1′-diyl-bisphosphinic acid, a cyclic dimer and a homoconjugated anion, has been experimentally revealed by NMR spectroscopy for a solution in a low-freezing polar aprotic CDF3/CDF2Cl medium at 100 K. Structure elucidation was achieved with the help of the H/D isotope effects on the 1H, 2H and, for the first time, 31P NMR chemical shifts. The questions of bridging hydron localization and origins of opposite signs of H/D isotope effects on the 31P NMR chemical shifts in the cyclic dimer and homoconjugated anion have also been addressed by DFT calculations, including numerical solution of the Schrödinger equation for proton and deuteron vibrations in the anharmonic double well potentials.

UR - https://www.mendeley.com/catalogue/e6b501d5-583a-37f9-846c-3acb3b042ab3/

U2 - 10.1039/d3cp03714b

DO - 10.1039/d3cp03714b

M3 - Article

VL - 25

SP - 29486

EP - 29495

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 43

ER -

ID: 112541142