Standard

Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide. / Рубцова, Анастасия Константиновна; Сюй, Лухан; Костин, Михаил Александрович; Бутурлимова, Марина Валерьевна; Меликова, Сона Меджидовна; Толстой, Петр Михайлович; Асфин, Руслан Евгеньевич.

в: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Том 343, 126617, 15.12.2025.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Рубцова, АК, Сюй, Л, Костин, МА, Бутурлимова, МВ, Меликова, СМ, Толстой, ПМ & Асфин, РЕ 2025, 'Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide', Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Том. 343, 126617. https://doi.org/10.1016/j.saa.2025.126617

APA

Рубцова, А. К., Сюй, Л., Костин, М. А., Бутурлимова, М. В., Меликова, С. М., Толстой, П. М., & Асфин, Р. Е. (2025). Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 343, [126617]. https://doi.org/10.1016/j.saa.2025.126617

Vancouver

Рубцова АК, Сюй Л, Костин МА, Бутурлимова МВ, Меликова СМ, Толстой ПМ и пр. Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2025 Дек. 15;343. 126617. https://doi.org/10.1016/j.saa.2025.126617

Author

Рубцова, Анастасия Константиновна ; Сюй, Лухан ; Костин, Михаил Александрович ; Бутурлимова, Марина Валерьевна ; Меликова, Сона Меджидовна ; Толстой, Петр Михайлович ; Асфин, Руслан Евгеньевич. / Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide. в: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2025 ; Том 343.

BibTeX

@article{9152439920da44faa8703ce03c85db50,
title = "Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide",
abstract = "The infrared absorption spectra of triphenylphosphine oxide dissolved in CCl4 and n-hexane were recorded in standard liquid cells at room temperature. As a result of processing a number of spectra, the absolute integrated intensities were obtained for the fundamental, overtone and sum bands in the spectral region of 4500–170 cm−1. It was shown that the intensities of the fundamental bands practically do not depend on the solvent with the exception of the ν(P[dbnd]O) band. Our experimental findings are supported by quantum-mechanical calculations. The DFT calculations of the scaled harmonic frequencies and intensities with the wB97XD functional and def2TZVpp basis set showed the best agreement with the experimental values. The calculations allowed us to assign bands of 13C isotopologues and to qualitatively reproduce the behavior of the ν(P[dbnd]O) band upon solvent change.",
keywords = "Absolute integrated intensities, Band assignment, Fundamental bands, Overtone and sum bands, Solvent effects",
author = "Рубцова, {Анастасия Константиновна} and Лухан Сюй and Костин, {Михаил Александрович} and Бутурлимова, {Марина Валерьевна} and Меликова, {Сона Меджидовна} and Толстой, {Петр Михайлович} and Асфин, {Руслан Евгеньевич}",
year = "2025",
month = jun,
day = "27",
doi = "10.1016/j.saa.2025.126617",
language = "English",
volume = "343",
journal = "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
issn = "1386-1425",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Intensities of the bands in the IR spectra of dissolved triphenylphosphine oxide

AU - Рубцова, Анастасия Константиновна

AU - Сюй, Лухан

AU - Костин, Михаил Александрович

AU - Бутурлимова, Марина Валерьевна

AU - Меликова, Сона Меджидовна

AU - Толстой, Петр Михайлович

AU - Асфин, Руслан Евгеньевич

PY - 2025/6/27

Y1 - 2025/6/27

N2 - The infrared absorption spectra of triphenylphosphine oxide dissolved in CCl4 and n-hexane were recorded in standard liquid cells at room temperature. As a result of processing a number of spectra, the absolute integrated intensities were obtained for the fundamental, overtone and sum bands in the spectral region of 4500–170 cm−1. It was shown that the intensities of the fundamental bands practically do not depend on the solvent with the exception of the ν(P[dbnd]O) band. Our experimental findings are supported by quantum-mechanical calculations. The DFT calculations of the scaled harmonic frequencies and intensities with the wB97XD functional and def2TZVpp basis set showed the best agreement with the experimental values. The calculations allowed us to assign bands of 13C isotopologues and to qualitatively reproduce the behavior of the ν(P[dbnd]O) band upon solvent change.

AB - The infrared absorption spectra of triphenylphosphine oxide dissolved in CCl4 and n-hexane were recorded in standard liquid cells at room temperature. As a result of processing a number of spectra, the absolute integrated intensities were obtained for the fundamental, overtone and sum bands in the spectral region of 4500–170 cm−1. It was shown that the intensities of the fundamental bands practically do not depend on the solvent with the exception of the ν(P[dbnd]O) band. Our experimental findings are supported by quantum-mechanical calculations. The DFT calculations of the scaled harmonic frequencies and intensities with the wB97XD functional and def2TZVpp basis set showed the best agreement with the experimental values. The calculations allowed us to assign bands of 13C isotopologues and to qualitatively reproduce the behavior of the ν(P[dbnd]O) band upon solvent change.

KW - Absolute integrated intensities

KW - Band assignment

KW - Fundamental bands

KW - Overtone and sum bands

KW - Solvent effects

UR - https://www.mendeley.com/catalogue/f8e20c3a-2db6-313f-b324-c99ca6732b5e/

U2 - 10.1016/j.saa.2025.126617

DO - 10.1016/j.saa.2025.126617

M3 - Article

VL - 343

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

M1 - 126617

ER -

ID: 137931879