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Inside Back Cover: Solvation Dynamics of a Single Water Molecule Probed by Infrared Spectra—Theory Meets Experiment (Angew. Chem. Int. Ed. 52/2014)
Author(s) -
Wohlgemuth Matthias,
Miyazaki Mitsuhiko,
Weiler Martin,
Sakai Makoto,
Dopfer Otto,
Fujii Masaaki,
Mitrić Roland
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201411161
Subject(s) - solvation , acetanilide , photoionization , chemistry , molecule , molecular dynamics , cluster (spacecraft) , solvation shell , hydrogen bond , infrared spectroscopy , spectroscopy , chemical physics , computational chemistry , physics , ionization , ion , organic chemistry , quantum mechanics , computer science , programming language
Simulations of water solvation dynamics around biomolecular structures can be verified reliably by experimental time‐resolved IR spectroscopy. In the work of a German–Japanese collaboration headed by O. Dopfer, M. Fujii, and R. Mitric and reported in a Communication on page 14601 ff., the approach was applied to the acetanilide–water cluster. Photoionization triggers the migration of a water molecule from the CO to the NH group of the amide by both a fast (red) and a slow (blue) reaction path.