Tautomeric Hydrogen Bond in Dimers of Ibuprofen Full article
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Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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| Output data | Year: 2019, Volume: 123, Number: 26, Pages: 5537-5541 Pages count : 5 DOI: 10.1021/acs.jpca.9b02813 | ||||
| Tags | Crystals, Molecular structure, Oligomers, Oscillation, Temperature dependence | ||||
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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 C12H17(COOH) and deuterated C12H17(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 ΔE 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 C═O bond in the COOH moiety exhibits an unusual temperature dependence.
Cite:
Demkin A.G.
, Kolesov B.A.
Tautomeric Hydrogen Bond in Dimers of Ibuprofen
Journal of Physical Chemistry A. 2019. V.123. N26. P.5537-5541. DOI: 10.1021/acs.jpca.9b02813 WOS Scopus РИНЦ OpenAlex
Tautomeric Hydrogen Bond in Dimers of Ibuprofen
Journal of Physical Chemistry A. 2019. V.123. N26. P.5537-5541. DOI: 10.1021/acs.jpca.9b02813 WOS Scopus РИНЦ OpenAlex
Dates:
| Submitted: | Mar 25, 2019 |
| Published online: | May 31, 2019 |
Identifiers:
| Web of science: | WOS:000474796100012 |
| Scopus: | 2-s2.0-85067923984 |
| Elibrary: | 41686853 |
| OpenAlex: | W2946965427 |