Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study

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Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study. / Муллоярова, Валерия Вячеславовна ; Тупикина, Елена Юрьевна ; Крутин, Данил Вячеславович ; Захаров, Антон Сергеевич.

In: Physical Chemistry Chemical Physics, Vol. 26, No. 30, 2024, p. 20450-20461.

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

BibTeX

@article{3aad7e17ad70494e87d73448d36db0a4,

title = "Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study",

abstract = "In this work R3P=Se (R=Me, Et, n-Bu, t-Bu and Ph) were studied experimentally using NMR spectroscopy in solution and solid-state in combinaton with quantum chemical methods. The study shows that the NMR parameters of these phosphine selenides, such as δP, δSe, and 1JPSe, are sensitive to subtle changes in the electronic environment of the P and Se atoms. Consequently, phosphine selenides R3P=Se can serve as promising spectral probes for the detection and quantitative investigation of various non-covalent interactions. Additionally, the variation of R in phosphine selenides influences the observed NMR spectral parameters, primarily through effects such as π-backdonation and hyperconjugation, which have been observed experimentally and confirmed theoretically.",

author = "Муллоярова, {Валерия Вячеславовна} and Тупикина, {Елена Юрьевна} and Крутин, {Данил Вячеславович} and Захаров, {Антон Сергеевич}",

note = "Phys. Chem. Chem. Phys., 2024, Advance Article",

year = "2024",

doi = "10.1039/d4cp01191k",

language = "English",

volume = "26",

pages = "20450--20461",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "30",

}

RIS

TY - JOUR

T1 - Unveiling the electronic structure peculiarities of phosphine selenides as NMR probes for non-covalent interactions: an experimental and theoretical study

AU - Муллоярова, Валерия Вячеславовна

AU - Тупикина, Елена Юрьевна

AU - Крутин, Данил Вячеславович

AU - Захаров, Антон Сергеевич

N1 - Phys. Chem. Chem. Phys., 2024, Advance Article

PY - 2024

Y1 - 2024

N2 - In this work R3P=Se (R=Me, Et, n-Bu, t-Bu and Ph) were studied experimentally using NMR spectroscopy in solution and solid-state in combinaton with quantum chemical methods. The study shows that the NMR parameters of these phosphine selenides, such as δP, δSe, and 1JPSe, are sensitive to subtle changes in the electronic environment of the P and Se atoms. Consequently, phosphine selenides R3P=Se can serve as promising spectral probes for the detection and quantitative investigation of various non-covalent interactions. Additionally, the variation of R in phosphine selenides influences the observed NMR spectral parameters, primarily through effects such as π-backdonation and hyperconjugation, which have been observed experimentally and confirmed theoretically.

AB - In this work R3P=Se (R=Me, Et, n-Bu, t-Bu and Ph) were studied experimentally using NMR spectroscopy in solution and solid-state in combinaton with quantum chemical methods. The study shows that the NMR parameters of these phosphine selenides, such as δP, δSe, and 1JPSe, are sensitive to subtle changes in the electronic environment of the P and Se atoms. Consequently, phosphine selenides R3P=Se can serve as promising spectral probes for the detection and quantitative investigation of various non-covalent interactions. Additionally, the variation of R in phosphine selenides influences the observed NMR spectral parameters, primarily through effects such as π-backdonation and hyperconjugation, which have been observed experimentally and confirmed theoretically.

UR - https://www.mendeley.com/catalogue/528383fa-040e-3d81-9ae9-658f908b129d/

U2 - 10.1039/d4cp01191k

DO - 10.1039/d4cp01191k

M3 - Article

VL - 26

SP - 20450

EP - 20461

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 30

ER -

ID: 121973939