2003
DOI: 10.1002/poc.633
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Inelastic neutron scattering, Raman, infrared and DFT theoretical studies on chloranilic acid

Abstract: The vibrational spectra of chloranilic acid (2,5-dihydroxy-3,6-dichloro-[1,4]-benzoquinone) in the solid state were studied by using inelastic neutron scattering (INS), infrared (IR) and Raman (R) spectroscopy. The spectra were compared with simulated spectra using the Gaussian and Climax programs. Sufficiently good agreement between the experimental and theoretical (DFT) spectra is observed although the calculations show that in the crystalline state a bifurcation of hydrogen bonds takes place. Relatively str… Show more

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Cited by 33 publications
(32 citation statements)
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“…The IR spectra of ChA reports to give OH peak at 3243 cm À1 , C¼O stretch at 1664 and 1632 cm À1 and CeO stretch at 1369 cm À1 which also coincides with the reported IR of ChA [27,28]. The IR spectra of gaba-ChA complex, however, shows multiple peaks in the region 2500e3000 cm À1 that can be attributed to ammonium ion ( þ NH 3 ) [29] along with þ NH 3 bending at 1550 cm À1 as observed in amino acids [29] Peak of CeO was missing due to À ON þ H 3 [27].…”
Section: Infrared Spectrasupporting
confidence: 79%
“…The IR spectra of ChA reports to give OH peak at 3243 cm À1 , C¼O stretch at 1664 and 1632 cm À1 and CeO stretch at 1369 cm À1 which also coincides with the reported IR of ChA [27,28]. The IR spectra of gaba-ChA complex, however, shows multiple peaks in the region 2500e3000 cm À1 that can be attributed to ammonium ion ( þ NH 3 ) [29] along with þ NH 3 bending at 1550 cm À1 as observed in amino acids [29] Peak of CeO was missing due to À ON þ H 3 [27].…”
Section: Infrared Spectrasupporting
confidence: 79%
“…On the other hand the -OH peak of CA at 3233 cm -1 is being recorded together with that of VLD. Previously the presence of -NH 3 + has been reported by the observation of the multiple peaks at the 2500-3000 cm -1 [22] which is not seen in our spectra. All of the above mentioned evidences show the formation of a chemical bound between VLD and CA.…”
Section: Methods Validationcontrasting
confidence: 50%
“…All of the above mentioned evidences show the formation of a chemical bound between VLD and CA. The IR spectra of TCNQ reported a -C≡N stretch at 2223 cm -1 [22] and C=C ctretching at 1619 cm -1 . The chemical bound made between VLD and TCNQ is being exhibited on the IR spectra by the shifting of the nitrile group to 2253 cm -1 and disappearance of -NH peak at 3420 cm .…”
Section: Methods Validationmentioning
confidence: 99%
“…Three peaks at 1560, 1610, and 1650 cm −1 are assigned to the monovalent C-O ͑C-O − ͒, C = C, and C = O stretching mode in H 2 ba moiety, respectively. 8,18 Among them, the C-O − stretching mode can be used as a probe for the dynamical proton state since the intermolecular proton displacement enhances the intermolecular charge transfer or equivalently the ionicity of H 2 ba molecule as pointed out by a recent theoretical study. 19 The appearance of the C-O − stretching mode at 10 K is consistent with the previously proposed picture that the periodic proton lattice with the quasi-ionic state is formed as the ground state.…”
Section: A Dynamical Proton Disorder In the Course Of The Periodic Pmentioning
confidence: 99%