Journal
JOURNAL OF FLUORESCENCE
Volume 27, Issue 3, Pages 993-1007Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s10895-017-2034-1
Keywords
Triphenylamine-based dyes; DFT; TD-DFT; Hyperpolarizability; Hardness
Funding
- International Scientific Partnership Program ISPP at King Saud University through ISPP [0070]
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The electronic structures and spectroscopic properties of triphenylamine-based monostyryl and bis(styryl) dyes were studied using quantum chemical methods. The ground-state geometries of these dyes were optimized using the density functional theory (DFT) method. The lowest singlet excited state was optimized using time-dependent density functional theory (TD-DFT). The absorption was also calculated using the ground-state geometries. All the calculations were carried out in the gas phase and in solvent. The results indicate that the absorption maxima calculated using the TD-DFT are in good agreement with those obtained experimentally. These dyes possess a large second-order non-linear property and this is mainly due to the strong donor-pi-acceptor conjugation which is attributed to the excited state intramolecular charge transfer (ICT). There is a relationship between the hardness and first hyperpolarizability and second hyperpolarizability of mono- and bis(styryl) dyes. The efficiency of the intersystem crossing process can be improved by reducing the energy gap between the singlet and triplet excited states.
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