0000000000415412
AUTHOR
Francisco Carlos Lavarda
Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis
Made available in DSpace on 2018-12-11T17:33:14Z (GMT). No. of bitstreams: 0 Previous issue date: 2017-07-21 Federación Española de Enfermedades Raras Ministerio de Economía y Competitividad A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times. UNESP-Universidade Estadual Paulista POSMAT-Graduate Pr…
Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
Made available in DSpace on 2018-12-11T17:26:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-02-01 The performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, M06HF) on the prediction of vertical transition energies Evert of low bandgap homopolymers is tested against the experimentally available oligomer series (thienopyrazines and thienothiophenes). This allows for a detailed and accurate comparison on the consistency of DFT methods for chainlength evolution and polymer limit prediction, and for an understanding of geometry and time-dependent contributions to Evert by combinatorial analysis. Together with former studies on wide/medium bandgap polymers and low bandgap c…