title: Structural evolution of (1-NpOH)(n) clusters studied by R2PI and IR dip spectroscopies.
abstract: A large-size 1-naphthol cluster, (1-NpOH)(n), with n ≤ 30 was prepared by using a high-pressure pulsed valve. The electronic and vibrational transitions of (1-NpOH)(n) with n = 3-9 were measured by resonant two-photon ionization (R2PI) and ion-detected IR dip spectroscopies. The S(1) ← S(0) R2PI spectrum shows partially resolved structures around the origin band in the (1-NpOH)(n) cluster with n = 3-8. The (1-NpOH)(3) and the (1-NpOH)(6) clusters show relatively sharp origin bands. The structure of (1-NpOH)(3) was determined by comparison of the IR dip spectrum with the simulated one by DFT calculation, while those of (1-NpOH)(n) (n ≥ 4) were discussed in terms of topological geometries of a hydrogen-bonded network. Those analyses suggest that (i) the (1-NpOH)(3) cluster has the cyclic structure where three 1-NpOH monomers are linked by both the hydrogen-bonding and the π···C-H interaction between naphthyl rings and (ii) the (1-NpOH)(n) cluster with n ≥ 4 is built up by attaching the 1-NpOH monomers to the (1-NpOH)(3) core.
authors.affiliation: Quantum Beam Science Directorate, Japan Atomic Energy Agency, Tokai-mura, Naka-gun, Ibaraki 319-1195, Japan.
authors.forename: Morihisa
authors.initials: M
authors.lastname: Saeki
authors.forename: Shun-Ichi
authors.initials: S
authors.lastname: Ishiuchi
authors.forename: Makoto
authors.initials: M
authors.lastname: Sakai
authors.forename: Kenro
authors.initials: K
authors.lastname: Hashimoto
authors.forename: Masaaki
authors.initials: M
authors.lastname: Fujii
mesh_terms: D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009284:Naphthols / Q000737:chemistry*; D017785:Photons; D013055:Spectrophotometry, Infrared; D014466:Ultraviolet Rays
chemical_list: D009284:Naphthols; C029350:1-naphthol