Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra.

ABSTRACT: In this work, we report a complete analysis by theoretical and spectroscopic methods of the short-time behaviour of 4-(dimethylamino)benzonitrile (DMABN) in the gas phase as well as in cyclohexane, tetrahydrofuran, acetonitrile, and water solution, after excitation to the La state. The spectroscopic properties of DMABN were investigated experimentally using UV absorption and fluorescence emission spectroscopy. The computational study was developed at different electronic structure levels and using the Polarisable Continuum Model (PCM) and explicit solvent molecules to reproduce the solvent environment. Additionally, excited state quantum dynamics simulations in the diabatic picture using the direct dynamics variational multiconfigurational Gaussian (DD-vMCG) method were performed, the larg

SUBMITTER: Gomez S 

PROVIDER: S-EPMC8658867 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature