Absorption spectra of PTCDI: A combined UV-Vis and TD-DFT study

作者：Oltean Mircea; Calborean Adrian; Mile George; Vidrighin Mihai; Iosin Monica; Leopold Loredana; Maniu Dana; Leopold Nicolae; Chis Vasile^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2012, 97: 703-710.

DOI：10.1016/j.saa.2012.07.056

• PTCDI
• Absorption
• Fluorescence
• Vibronic structure
• DFT-DCP

Absorption spectra of PTCDI (3,4,9,10-perylene-tetracarboxylic-diimide) have been investigated in chloroform, N,N'-dimethylformamide (DMF) and dimethylsulfoxide (DMSO). While no signature of assembled PTCDI molecules is observed in chloroform solution, distinct bands assigned to their aggregation have been identified in DMF and DMSO solutions. PTCDI monomers show very similar absorption patterns in chloroform and DMSO solutions.
Experimental data, including the vibronic structure of the absorption spectra were explained based on the Franck-Condon approximation and quantum chemical results obtained at PBEO-DCP/6-31+G(d,p) level of theory. Geometry optimization of the first excited state leads to a nice agreement between the calculated adiabatic transition energies and experimental data.

• 出版日期2012-11