Spectroscopic investigations on Naphthol and Tetrahydronaphthol. A theoretical approach

De, Avik; Ganguly, Tapan

doi:10.1016/j.saa.2010.11.036

Cited by 3 publications

(4 citation statements)

References 32 publications

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“…The optimized structural parameters of α- naphthol at ground-state have been reported by several authors and do not need to be discussed here. ,,, It has been established that two origins in the S 1 –S 0 spectrum of α- naphthol exist since of the existence of rotational cis/trans conformations; differing in the orientation of the O–H bond with respect to the naphthalene frame. On the basis of literature reports, we utilize the “ cis ” and “ trans ” terms indicating different orientations of −OH group with respect to single bonds (see Figure ).…”

Section: Results and Discussionmentioning

confidence: 92%

“…The optimized structural parameters of α-naphthol at ground-state have been reported by several authors and do not need to be discussed here. 37,42,48,51 It has been established that two origins in the S 1 −S 0 spectrum of α-naphthol exist since of the existence of rotational cis/trans conformations; differing in the orientation of the O−H bond with respect to the naphthalene frame. On the basis of literature reports, 48 we utilize the "cis" and "trans" terms indicating different orientations of −OH group with respect to single bonds (see Figure 1).…”

Section: Resultsmentioning

confidence: 99%

“…α-Naphthol has been considerably studied − due to its essential alteration in acidity, following photoexcitation to S 1 state . This remarkable change in acidity has encouraged the use of α-naphthol as a photoinitiated acid .…”

Section: Introductionmentioning

confidence: 99%

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Electronically Excited States of Neutral, Protonated α-Naphthol and Their Water Clusters: A Theoretical Study

et al. 2015

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The RI-MP2 and RI-CC2 methods have been employed to determine the potential energy profiles of neutral and protonated α-naphthol, in their individual forms and microhydrated with 1 and 3 water molecules, at different electronic states. According to calculated results, it has been predicted that dynamics of nonradiative processes in protonated α-naphthol is essentially different from that of its neutral homologue. In protonated α-naphthol, the calculations reveal that (1)σπ* state, is the most important photophysical state, having a bound nature with a broad potential curve along the OH coordinate of isolated system, while it is dissociative in monohydrated homologue. In neutral system, similar to phenol, the (1)πσ* state, plays the fundamental relaxation role along the O-H stretching coordinate. Moreover, microhydration strongly affects the photophysical properties of α-naphthol, mostly by alteration of the (1)ππ* PE profile, from a bound state in an isolated analogue to a dissociative state in hydrated systems. Furthermore, it has been found that three water molecules are necessary for ground state proton transfer between protonated α-naphthol and water; with a small barrier; (ΔE< 0.1 eV).

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Section: Results and Discussionmentioning

confidence: 92%

Section: Resultsmentioning

confidence: 99%

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Electronically Excited States of Neutral, Protonated α-Naphthol and Their Water Clusters: A Theoretical Study

et al. 2015

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“…TD-DFT computations were carried out on the optimized ground state geometries of 1 – 5 to predict their absorption data. The predicted S 0 ← T 1 emission wavelengths were converted from the TD-DFT absorption wavelengths of S 0 → T 1 using an energy scaling factor of 0.94 to take into account the expected constant Stokes shift in these iridium complexes . The model chemistry B3LYP/LANL2DZ:6-31G**/PCM used here has been shown to be appropriate for iridium complexes elsewhere …”

Section: Methodsmentioning

confidence: 99%

Bis-Tridentate Iridium(III) Phosphors Bearing Functional 2-Phenyl-6-(imidazol-2-ylidene)pyridine and 2-(Pyrazol-3-yl)-6-phenylpyridine Chelates for Efficient OLEDs

et al. 2016

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The full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. (6) was made when the 'one-pot' reaction of (phpyim- -3 -H TOC illustrationCyan-to red-emitting Ir(III) metal complexes comprising the bis-tridentate architecture, i.e. with both 2-(2,4-difluorophenyl)-6-(3-isopropyl-imidazol-2-ylidene)pyridine and functional 2-pyrazol-3-yl-6-phenylpyridine, were found to be useful for the fabrication of efficient OLEDs.

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Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study

Grante

Actiņš

Orola

2014

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Spectroscopic investigations on Naphthol and Tetrahydronaphthol. A theoretical approach

Cited by 3 publications

References 32 publications

Electronically Excited States of Neutral, Protonated α-Naphthol and Their Water Clusters: A Theoretical Study

Electronically Excited States of Neutral, Protonated α-Naphthol and Their Water Clusters: A Theoretical Study

Bis-Tridentate Iridium(III) Phosphors Bearing Functional 2-Phenyl-6-(imidazol-2-ylidene)pyridine and 2-(Pyrazol-3-yl)-6-phenylpyridine Chelates for Efficient OLEDs

Protonation effects on the UV/Vis absorption spectra of imatinib: A theoretical and experimental study

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