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Tautomeric Hydrogen Bond in Dimers of Ibuprofen. / Demkin, Artem G.; Kolesov, Boris A.

в: Journal of Physical Chemistry A, Том 123, № 26, 05.07.2019, стр. 5537-5541.

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

Harvard

Demkin, AG & Kolesov, BA 2019, 'Tautomeric Hydrogen Bond in Dimers of Ibuprofen', Journal of Physical Chemistry A, Том. 123, № 26, стр. 5537-5541. https://doi.org/10.1021/acs.jpca.9b02813

APA

Demkin, A. G., & Kolesov, B. A. (2019). Tautomeric Hydrogen Bond in Dimers of Ibuprofen. Journal of Physical Chemistry A, 123(26), 5537-5541. https://doi.org/10.1021/acs.jpca.9b02813

Vancouver

Demkin AG, Kolesov BA. Tautomeric Hydrogen Bond in Dimers of Ibuprofen. Journal of Physical Chemistry A. 2019 июль 5;123(26):5537-5541. doi: 10.1021/acs.jpca.9b02813

Author

Demkin, Artem G. ; Kolesov, Boris A. / Tautomeric Hydrogen Bond in Dimers of Ibuprofen. в: Journal of Physical Chemistry A. 2019 ; Том 123, № 26. стр. 5537-5541.

BibTeX

@article{13e9ea18d80941eeaec3329a15488db5,
title = "Tautomeric Hydrogen Bond in Dimers of Ibuprofen",
abstract = "The Raman spectra of polycrystalline samples of (RS)-2-(4-isobutylphenyl)-propionic acid of the common name ibuprofen have been measured in the temperature range 5-300 K. In the low-frequency spectrum of the normal C 12H 17(COOH) and deuterated C 12H 17(COOD) species, modes with ∼103 and ∼95 cm -1 wavenumbers were detected, which corresponded to translational vibrations of O-H(D)···O hydrogen bonds of two different tautomers: left L and right R, respectively. At temperatures below 150 K, only the L-tautomer is found, and at T ≥ 150 K, both tautomers are observed. The energy difference E of the ground vibrational state of potential minima for L- and R-tautomers is ∼80 meV for COOH and ∼70 meV for COOD. At T ≥ 150 K, the vibrational frequency of the CO bond in the COOH moiety exhibits an unusual temperature dependence. ",
keywords = "BENZOIC-ACID, TEMPERATURE-RANGE, RAMAN-SPECTRA, CRYSTALS, NMR, DYNAMICS, Ibuprofen/chemistry, Temperature, Vibration, Models, Molecular, Hydrogen Bonding, Spectrum Analysis, Raman, Dimerization",
author = "Demkin, {Artem G.} and Kolesov, {Boris A.}",
year = "2019",
month = jul,
day = "5",
doi = "10.1021/acs.jpca.9b02813",
language = "English",
volume = "123",
pages = "5537--5541",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "26",

}

RIS

TY - JOUR

T1 - Tautomeric Hydrogen Bond in Dimers of Ibuprofen

AU - Demkin, Artem G.

AU - Kolesov, Boris A.

PY - 2019/7/5

Y1 - 2019/7/5

N2 - The Raman spectra of polycrystalline samples of (RS)-2-(4-isobutylphenyl)-propionic acid of the common name ibuprofen have been measured in the temperature range 5-300 K. In the low-frequency spectrum of the normal C 12H 17(COOH) and deuterated C 12H 17(COOD) species, modes with ∼103 and ∼95 cm -1 wavenumbers were detected, which corresponded to translational vibrations of O-H(D)···O hydrogen bonds of two different tautomers: left L and right R, respectively. At temperatures below 150 K, only the L-tautomer is found, and at T ≥ 150 K, both tautomers are observed. The energy difference E of the ground vibrational state of potential minima for L- and R-tautomers is ∼80 meV for COOH and ∼70 meV for COOD. At T ≥ 150 K, the vibrational frequency of the CO bond in the COOH moiety exhibits an unusual temperature dependence.

AB - The Raman spectra of polycrystalline samples of (RS)-2-(4-isobutylphenyl)-propionic acid of the common name ibuprofen have been measured in the temperature range 5-300 K. In the low-frequency spectrum of the normal C 12H 17(COOH) and deuterated C 12H 17(COOD) species, modes with ∼103 and ∼95 cm -1 wavenumbers were detected, which corresponded to translational vibrations of O-H(D)···O hydrogen bonds of two different tautomers: left L and right R, respectively. At temperatures below 150 K, only the L-tautomer is found, and at T ≥ 150 K, both tautomers are observed. The energy difference E of the ground vibrational state of potential minima for L- and R-tautomers is ∼80 meV for COOH and ∼70 meV for COOD. At T ≥ 150 K, the vibrational frequency of the CO bond in the COOH moiety exhibits an unusual temperature dependence.

KW - BENZOIC-ACID

KW - TEMPERATURE-RANGE

KW - RAMAN-SPECTRA

KW - CRYSTALS

KW - NMR

KW - DYNAMICS

KW - Ibuprofen/chemistry

KW - Temperature

KW - Vibration

KW - Models, Molecular

KW - Hydrogen Bonding

KW - Spectrum Analysis, Raman

KW - Dimerization

UR - http://www.scopus.com/inward/record.url?scp=85067923984&partnerID=8YFLogxK

U2 - 10.1021/acs.jpca.9b02813

DO - 10.1021/acs.jpca.9b02813

M3 - Article

C2 - 31150246

AN - SCOPUS:85067923984

VL - 123

SP - 5537

EP - 5541

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 26

ER -

ID: 20711389