Donor-Pyrene-Acceptor Distance-Dependent Intramolecular Charge-Transfer Process: A State-Specific Solvation Preferred to the Linear-Response Approach.

ABSTRACT: Photoinduced intramolecular charge-transfer (ICT) molecules are important in various applications such as a probe for single-molecule spectroscopy, cell imaging, laser dyes, biomarkers, solar cells, in photosynthesis, etc. Here, we report a new set of substituted pyrene dye molecules, N,N-dimethylamino nitrilo pyrene and its higher analogues, containing pull-push donor (D)-chromophore (π)-acceptor (A) functional groups with enhanced photophysical characteristics like oscillator strength, light-harvesting, and ICT properties. The excited-state ICT process has been established by quantum chemical calculations using the density functional theory method in vacuo and in solvents of different polarity and hydrogen-bonding ability using linear-response (LR) and state-specific (SS) solvation appro

SUBMITTER: Jana D 

PROVIDER: S-EPMC7203991 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature