The structure of phenol-Ar(n) (n=1,2) clusters in their S(0) and S(1) states.
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.
Kalkman
Ivo
I
Molecular and Biophysics Group, Institute for Molecules and Materials, Radboud University Nijmegen, NL-6500 GL Nijmegen, The Netherlands.
Brand
Christian
C
Vu
Thi-Bao Chau
TB
Meerts
W Leo
WL
Svartsov
Yuriy N
YN
Dopfer
Otto
O
Tong
Xin
X
Müller-Dethlefs
Klaus
K
Grimme
Stefan
S
Schmitt
Michael
M
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
D010636:Phenols; D001128:Argon