title: Theoretical study of the conformational and optical properties of a fluorescent dye. A step toward modeling sensors grafted on polymer structures.
abstract: 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.
authors: Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UoS di Pisa Area della Ricerca, via G. Moruzzi 1, I-56124 Pisa, Italy. smonti@pi.iccom.cnr.it
authors: Susanna
authors: S
authors: Monti
authors: Francesca
authors: F
authors: Cicogna
authors: Elisa
authors: E
authors: Passaglia
authors: Giacomo
authors: G
authors: Prampolini
authors: Vincenzo
authors: V
authors: Barone
mesh_terms: D002264:Carboxylic Acids / Q000737:chemistry; D005456:Fluorescent Dyes / Q000737:chemistry*; D008962:Models, Theoretical; D009281:Naphthalenes / Q000737:chemistry; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D014050:Toluene / Q000737:chemistry
chemical_list: D002264:Carboxylic Acids; D005456:Fluorescent Dyes; D009281:Naphthalenes; D011108:Polymers; C085312:1-naphthoic acid; D014050:Toluene