Synthesis, structure, electronic and vibrational spectra of 9-(Diethylamino)-benzo(a)phenoxazin-7-ium-5-N-methacrylamide.

摘要: The electronic and vibrational spectra of 9-(Diethylamino)-benzo(a)phenoxazin-7-ium-5-N-methacrylamide (Nile Blue-5-N-methacrylamide) are measured, the results compared with theoretical values obtained by quantum chemical calculations. geometry, transitions, charge distribution, IR normal modes this new dye its precursor Nile Blue have been computed using Density Functional Theory (DFT) method functional B3LYP 6-31G(d) Gaussian basis set. molecular properties two dyes, predicted observed, very similar in ground state. In excited state, however, longer lifetime larger fluorescence yield Blue-5-methacrylamide is ascribed to an inhibition twisted intramolecular transfer (TICT) process, when NH2 substituted methacrylamide 5-position aromatic extended ring dye. change density N atom 5-position, as well difference dipole moment ionization potential dyes molecules, explain attenuation TICT process. vibration both simulated properly DFT method.