Gawinkowski, Sylwester and Walewski, Lukasz and Vdovin, Alexander and Slenczka, Alkwin and Rols, Stephane and Johnson, Mark R. and Lesyng, Bogdan and Waluk, Jacek (2012) Vibrations and hydrogen bonding in porphycene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (16). pp. 5489-5503. ISSN 1463-9076, 1463-9084
Full text not available from this repository. (Request a copy)Abstract
Combined use of IR, Raman, neutron scattering and fluorescence measurements for porphycene isolated in helium nanodroplets, supersonic jet and cryogenic matrices, as well as for solid and liquid solutions, resulted in the assignments of almost all of 108 fundamental vibrations. The puzzling feature of porphycene is the apparent lack of the N-H stretching band in the IR spectrum, predicted to be the strongest of all bands by standard harmonic calculations. Theoretical modeling of the IR spectra, based on ab initio molecular dynamics simulations, reveals that the N-H stretching mode should appear as an extremely broad band in the 2250-3000 cm(-1) region. Coupling of the N-H stretching vibration to other modes is discussed in the context of multidimensional character of intramolecular double hydrogen transfer in porphycene. The analysis can be generalized to other strongly hydrogen-bonded systems.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DOUBLE PROTON-TRANSFER; EXCITED-STATE TAUTOMERIZATION; EXPERIMENTAL MATRIX-ISOLATION; KINETIC HH/HD/DD ISOTOPE; HARMONIC FORCE-FIELD; FREE-BASE PORPHYRIN; INFRARED-SPECTRA; SOLID-STATE; POLYCRYSTALLINE PORPHYCENE; PHOTODYNAMIC THERAPY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Alkwin Slenczka |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 May 2020 08:58 |
| Last Modified: | 25 May 2020 08:58 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19514 |
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