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Internal Vibrations of Pyridinium Cation in One-Dimensional Halide Perovskites and the Corresponding Halide Salts. / Самсонова, Анна Юрьевна; Михелева, Алёна Юрьевна; Буланин, Кирилл Михайлович; Селиванов, Никита Иванович; Мазур, Антон Станиславович; Толстой, Петр Михайлович; Стомпос, Константинос; Капитонов, Юрий Владимирович.

в: Molecules, Том 29, № 1, 78, 2024.

Результаты исследований: Научные публикации в периодических изданияхстатьяРецензирование

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@article{2f46ee5324a5471b9cedcb19002564c1,
title = "Internal Vibrations of Pyridinium Cation in One-Dimensional Halide Perovskites and the Corresponding Halide Salts",
abstract = "We investigate vibrations of the pyridinium cation PyH + = C 5H 5NH + in one-dimensional lead halide perovskites PyPbX 3 and pyridinium halide salts PyHX (X - = I -, Br -), combining infrared absorption and Raman scattering methods at room temperature. Internal vibrations of the cation were assigned based on density functional theory modeling. Some of the vibrational bands are sensitive to perovskite or the salt environment in the solid state, while halide substitution has only a minor effect on them. These findings have been confirmed by 1H, 13C and 207Pb solid-state nuclear magnetic resonance (NMR) experiments. Narrower vibrational bands in perovskites indicate less disorder in these materials. The splitting of NH-group vibrational bands in perovskites can be rationalized the presence of nonequivalent crystal sites for cations or by more exotic phenomena such as quantum tunneling transition between two molecular orientations. We have shown how organic cations in hybrid organic-inorganic crystals could be used as spectators of the crystalline environment that affects their internal vibrations. ",
author = "Самсонова, {Анна Юрьевна} and Михелева, {Алёна Юрьевна} and Буланин, {Кирилл Михайлович} and Селиванов, {Никита Иванович} and Мазур, {Антон Станиславович} and Толстой, {Петр Михайлович} and Константинос Стомпос and Капитонов, {Юрий Владимирович}",
year = "2024",
doi = "10.3390/molecules29010078",
language = "English",
volume = "29",
journal = "Molecules",
issn = "1420-3049",
publisher = "MDPI AG",
number = "1",

}

RIS

TY - JOUR

T1 - Internal Vibrations of Pyridinium Cation in One-Dimensional Halide Perovskites and the Corresponding Halide Salts

AU - Самсонова, Анна Юрьевна

AU - Михелева, Алёна Юрьевна

AU - Буланин, Кирилл Михайлович

AU - Селиванов, Никита Иванович

AU - Мазур, Антон Станиславович

AU - Толстой, Петр Михайлович

AU - Стомпос, Константинос

AU - Капитонов, Юрий Владимирович

PY - 2024

Y1 - 2024

N2 - We investigate vibrations of the pyridinium cation PyH + = C 5H 5NH + in one-dimensional lead halide perovskites PyPbX 3 and pyridinium halide salts PyHX (X - = I -, Br -), combining infrared absorption and Raman scattering methods at room temperature. Internal vibrations of the cation were assigned based on density functional theory modeling. Some of the vibrational bands are sensitive to perovskite or the salt environment in the solid state, while halide substitution has only a minor effect on them. These findings have been confirmed by 1H, 13C and 207Pb solid-state nuclear magnetic resonance (NMR) experiments. Narrower vibrational bands in perovskites indicate less disorder in these materials. The splitting of NH-group vibrational bands in perovskites can be rationalized the presence of nonequivalent crystal sites for cations or by more exotic phenomena such as quantum tunneling transition between two molecular orientations. We have shown how organic cations in hybrid organic-inorganic crystals could be used as spectators of the crystalline environment that affects their internal vibrations.

AB - We investigate vibrations of the pyridinium cation PyH + = C 5H 5NH + in one-dimensional lead halide perovskites PyPbX 3 and pyridinium halide salts PyHX (X - = I -, Br -), combining infrared absorption and Raman scattering methods at room temperature. Internal vibrations of the cation were assigned based on density functional theory modeling. Some of the vibrational bands are sensitive to perovskite or the salt environment in the solid state, while halide substitution has only a minor effect on them. These findings have been confirmed by 1H, 13C and 207Pb solid-state nuclear magnetic resonance (NMR) experiments. Narrower vibrational bands in perovskites indicate less disorder in these materials. The splitting of NH-group vibrational bands in perovskites can be rationalized the presence of nonequivalent crystal sites for cations or by more exotic phenomena such as quantum tunneling transition between two molecular orientations. We have shown how organic cations in hybrid organic-inorganic crystals could be used as spectators of the crystalline environment that affects their internal vibrations.

UR - https://www.mendeley.com/catalogue/fdfdcdd3-784a-3756-b239-c692fc38ae7b/

U2 - 10.3390/molecules29010078

DO - 10.3390/molecules29010078

M3 - Article

C2 - 38202667

VL - 29

JO - Molecules

JF - Molecules

SN - 1420-3049

IS - 1

M1 - 78

ER -

ID: 115314116