title: Absorption spectra of PTCDI: a combined UV-Vis and TD-DFT study.
abstract: 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 PBE0-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.
authors.affiliation: Babeş-Bolyai University, Faculty of Physics, Kogălniceanu 1, 400084 Cluj-Napoca, Romania.
authors.forename: Mircea
authors.initials: M
authors.lastname: Oltean
authors.forename: Adrian
authors.initials: A
authors.lastname: Calborean
authors.forename: George
authors.initials: G
authors.lastname: Mile
authors.forename: Mihai
authors.initials: M
authors.lastname: Vidrighin
authors.forename: Monica
authors.initials: M
authors.lastname: Iosin
authors.forename: Loredana
authors.initials: L
authors.lastname: Leopold
authors.forename: Dana
authors.initials: D
authors.lastname: Maniu
authors.forename: Nicolae
authors.initials: N
authors.lastname: Leopold
authors.forename: Vasile
authors.initials: V
authors.lastname: Chiş
mesh_terms: D000042:Absorption; D002725:Chloroform / Q000737:chemistry; D019281:Dimerization; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D004126:Dimethylformamide / Q000737:chemistry; D005740:Gases / Q000737:chemistry; D007094:Imides / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010569:Perylene / Q000031:analogs & derivatives* / Q000737:chemistry; D011789:Quantum Theory; D012996:Solutions; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D013997:Time Factors; D014732:Vibration
chemical_list: D005740:Gases; D007094:Imides; D012996:Solutions; C517085:perylenetetracarboxylic diimide; D010569:Perylene; D002725:Chloroform; D004126:Dimethylformamide; D004121:Dimethyl Sulfoxide