Mass-Analyzed Threshold Ionization of the trans-1-Naphthol−Water Complex:  Assignment of Vibrational Modes, Ionization Energy, and Binding Energy

Abstract

Naphthol is a prototype example for the enhancement of the molecule-to-solvent proton transfer after electronic excitation. In this work, we investigate the influence of water molecules attached to naphthol on the spectroscopic properties of the neutral excited-state S 1 and the ionic state. In addition to S 1 rS 0 spectra, we present mass-analyzed threshold ionization (MATI) spectra for 1-naphthol and for the first time of the 1-naphthol‚H 2 O complex displaying a rich variety of intra-and intermolecular vibrational bands. The comparison of ionic spectra measured via different intermediate states allows us to assign various vibrational modes in the monomer and the 1-naphthol‚H 2 O cluster assuming a ∆ν ) 0 propensity rule. Assignment is also based on the energies and atomic displacement patterns of vibrations calculated from ab initio theory.

Conformational Landscape of Supersonically Expanded 1‐(Fluorophenyl)ethanols and Their Monohydrated Clusters

“…It shows two band progressions, the first starting at 37 140 cm À1 and the less intense second one at 37 211 cm . [32,33] Similar band progressions are observed in the 37 500-37 700 cm À1 region for asymmetric butterfly ring deformation (peaks [8][9][10][11][12][13][14][15][16] and in the 37 900-38 100 cm À1 ringbreathing region of the spectrum (peaks 17-21) ( Table 1). The 1cR2PI spectrum of pFE S is substantially different from that exhibited by the E R congener under similar experimental conditions, which is instead characterized by a single S 1 !…”

Ionization-induced switch in aromatic molecule–nonpolar ligand recognition: Acidity of 1-naphthol+(1-Np+) rotamers probed by IR spectra of 1-Np+–Lncomplexes (L = Ar/N2, n ≤ 5)

“…Consequently, (micro)solvated hydroxyarenes have become popular model systems to investigate energetics and dynamics of photo-induced proton transfer in both isolated complexes and in solution under controlled solvation conditions. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] The present work reports quantum chemical calculations and infrared (IR) spectra of 1-naphthol cations (1-Np 1 ¼ 1-C 10 H 8 O 1 ¼ 1-hydroxynaphthalene 1 ) solvated by a well-defined number of nonpolar ligands (L ¼ Ar/N 2 ), providing direct access to the acidity of the OH group in the cation ground state and its dependence on stepwise solvation in a hydrophobic environment.…”

“…Spectroscopic information about the structures and relative energies of both rotamers is available from a variety of techniques, including (dispersed) laser-induced fluorescence, 20,51,52 REMPI, 19,53 and IR spectra. 12,19 Information on the corresponding t/c-1-Np 1 cation rotamers is provided by ZEKE, 53 MATI, 16 and REMPI-IR spectra. 19 The results for t/c-1-Np (1) relevant for the present work can be summarized as follows.…”

Mimicking anesthetic–receptor interactions in jets: the propofol–isopropanol cluster

“…In fact, the combination of CHÁ Á Áp, stacked and dipole-dipole (or weak hydrogen bond) interactions gives the system an unusually high dissociation energy compared with similar systems, close to 50 kJ mol À1 . [37][38][39][40][41][42][43][44][45] Propofol-isopropanol serves as a touchstone to validate the conclusions obtained for propofol-propofol and propofolwater. Removal of the aromatic ring and the isopropyl groups gives the isopropanol molecule more flexibility and a smaller volume.…”