The first molecular beam investigations on a coumarin dimer and clusters of a coumarin dimer with water both in the neutral (S0) and cationic (D0) electronic ground state are performed. The structure and structural changes due to ionization of the isolated 7-hydroxy-4-methylcoumarin dimer (7H4MC)2 as well as its mono- and dihydrate (7H4MC)2(H2O)1-2 are analyzed by applying combined IR/UV spectroscopy compared with density functional theory calculations. In case of the neutral dimer of 7H4MC a doubly hydrogen-bonded structure is formed. This doubly hydrogen-bonded arrangement opens to a singly hydrogen-bonded structure in the ion presenting a rearrangement reaction within an isolated dimer. By attaching one or two water molecules to the neutral 7H4MC dimer water is inserted into the hydrogen bonds. In contrast to the non-hydrated species this general binding motif with water in a bridging function does not change via ionization but especially for the dihydrate the spatial arrangement of the two 7H4MC units changes strengthening the interaction between the aromatic chromophores. The presented analyses illustrate the strong dependence of binding motifs as a function of successive hydration and charge including a rearrangement reaction.
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21 November 2014
Research Article|
November 20 2014
Investigation of the hydrated 7-hydroxy-4-methylcoumarin dimer by combined IR/UV spectroscopy
A. Stamm;
A. Stamm
TU Kaiserslautern,
Fachbereich Chemie and Research Center Optimas
, Erwin-Schroedinger-Straße 52, D-67663 Kaiserslautern, Germany
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K. Schwing;
K. Schwing
TU Kaiserslautern,
Fachbereich Chemie and Research Center Optimas
, Erwin-Schroedinger-Straße 52, D-67663 Kaiserslautern, Germany
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M. Gerhards
M. Gerhards
a)
TU Kaiserslautern,
Fachbereich Chemie and Research Center Optimas
, Erwin-Schroedinger-Straße 52, D-67663 Kaiserslautern, Germany
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 141, 194304 (2014)
Article history
Received:
August 22 2014
Accepted:
October 21 2014
Citation
A. Stamm, K. Schwing, M. Gerhards; Investigation of the hydrated 7-hydroxy-4-methylcoumarin dimer by combined IR/UV spectroscopy. J. Chem. Phys. 21 November 2014; 141 (19): 194304. https://doi.org/10.1063/1.4900893
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