title: The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states.
abstract: The structures of the van der Waals bonded complexes of phenol with one and two argon atoms have been determined using rotationally resolved electronic spectroscopy of the S(1)<--S(0) transition. The experimentally determined structural parameters were compared to the results of quantum chemical calculations that are capable of properly describing dispersive interactions in the clusters. It was found that both complexes have pi-bound configurations, with the phenol-Ar(2) complex adopting a symmetric (1mid R:1) structure. The distances of the argon atoms to the aromatic plane in the electronic ground state of the n=1 and n=2 clusters are 353 and 355 pm, respectively. Resonance-enhanced multiphoton ionization spectroscopy was used to measure intermolecular vibrational frequencies in the S(1) state and Franck-Condon simulations were performed to confirm the structure of the phenol-Ar(2) cluster. These were found to be in excellent agreement with the (1mid R:1) configuration.
authors.affiliation: Molecular and Biophysics Group, Institute for Molecules and Materials, Radboud University Nijmegen, NL-6500 GL Nijmegen, The Netherlands.
authors.forename: Ivo
authors.initials: I
authors.lastname: Kalkman
authors.forename: Christian
authors.initials: C
authors.lastname: Brand
authors.forename: Thi-Bao Chau
authors.initials: TB
authors.lastname: Vu
authors.forename: W Leo
authors.initials: WL
authors.lastname: Meerts
authors.forename: Yuriy N
authors.initials: YN
authors.lastname: Svartsov
authors.forename: Otto
authors.initials: O
authors.lastname: Dopfer
authors.forename: Xin
authors.initials: X
authors.lastname: Tong
authors.forename: Klaus
authors.initials: K
authors.lastname: Müller-Dethlefs
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme
authors.forename: Michael
authors.initials: M
authors.lastname: Schmitt
mesh_terms: D001128:Argon / Q000737:chemistry*; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D013058:Mass Spectrometry; D008956:Models, Chemical; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D012399:Rotation; D014732:Vibration
chemical_list: D010636:Phenols; D001128:Argon