Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 48, Pages 21471-21478Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22878a
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Funding
- National Project New Polymer Systems with Electric and Optical Functionalities via Nano and Micro Adhesive Dispersion to Produce Materials and Devices for Smart Applications [CARIPISA conv. 167/09]
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The conformational and photophysical properties in toluene solution of a naphthoic acid derivative, namely 4-naphthoyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine, which can simulate a pendant active group grafted on apolar polymer structures, were studied by means of calculations based on the density functional theory (DFT) and its time-dependent extension (TD-DFT) coupled to a polarizable continuum model (PCM) of the surrounding medium. The conformational landscape was exhaustively explored and the conformers responsible for the absorption and emission spectra were identified through well established computational procedures based on a tuned combination of functional (PBE0) and basis set (N07D) which reproduced satisfactorily the experimental absorption and emission wavelengths.
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