Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 120, Issue 10, Pages -Publisher
WILEY
DOI: 10.1002/qua.26176
Keywords
density functional theory; donor-bridge-acceptor; first-hyperpolarizability; nonlinear optical properties; sum-over-states method
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A number of compounds including thiobarbituric acid derivative-based acceptor unit and diverse donor moieties along with two types of pi-conjugated bridges have been constructed to aid in the design of the superior nonlinear optical (NLO) materials. The effect of varying the donor and bridge parts of this donor-bridge-acceptor system was analyzed in terms of structural and opto-electronic parameters such as bond length alternation and ultraviolet-visible absorption spectra. Various functionals with aug-cc-pVDZ basis set including B3LYP, PBE0, PBE38, BMK, CAM-B3LYP, and omega B97XD were employed to calculate the static and dynamic first-hyperpolarizabilities, and also the linear polarizabilities. Furthermore, the variation of the static first-hyperpolarizabilities has been explained satisfactorily in the light of the sum-over-states method and two-level model. The comprehensive study indicates that the coplanar compound D-5 with the low electronic absorption energy, strongest oscillator strength paired with the largest ground, and excited state dipole moment difference generates a dramatical increase in its static and dynamic first-hyperpolarizabilities, which would be the most worthwhile target for development as the NLO-phores.
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