Excited State Intermolecular Proton Transfer in Isolated Clusters: 1- Naphthol/Ammonia and Water

Kim, S. K.; Li, S.; Bernstein, E. R.

doi:10.21236/ada233637

Cited by 1 publication

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“…According to results of Kim et al 45,46 , the proton transfer reaction does not occur in α-Naphthol-W n systems, because the proton affinity of water is low and because the Naphtholate anion is not well stabilized or solvated by water.…”

Section: Electronic Statesmentioning

confidence: 99%

“…The intracluster proton transfer processes in small size water clusters of α-Naphthol has been extensively investigated 35,36,[44][45][46] . According to results of Kim et al 45,46 , the proton transfer reaction does not occur in α-Naphthol-W n systems, because the proton affinity of water is low and because the Naphtholate anion is not well stabilized or solvated by water.…”

Section: Electronic Statesmentioning

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: Electronic Statesmentioning

confidence: 99%