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Computational design of p-(dimethylamino)benzylidene-derived push–pull polyenes with high first-hyperpolarizabilities

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Abstract

Multiple theoretical investigations on three new series of donor–bridge–acceptor substituted compounds are employed to aid in the design of NLO-phores with high first-hyperpolarizability β. The effect of varying the acceptor (rhodanine, thiohydantoin and thiobarbituric acid derivative-based) and bridge parts of these D–π–A systems was analyzed in terms of geometric and optoelectronic parameters such as bond length alternation, ground state dipole moments, HOMO and LUMO energies, UV-vis absorption spectra, transition dipole moments, and electronic absorption energies. Various functionals with the AUG-cc-pVDZ basis set including B3LYP, PBE38, and ωB97XD, and the Hartree–Fock method were employed to calculate β values, and the solvent effect was also considered by employing the SMD model. The variation of first-hyperpolarizabilities has been explained satisfactorily in terms of the PBE38/AUG-cc-pVDZ level calculated spectroscopic properties in the light of the sum-over-states method and the two-level model. The comprehensive study indicates that the most worthwhile targets for development as NLO-phores are compounds that include a longer π-bridge.

Graphical abstract: Computational design of p-(dimethylamino)benzylidene-derived push–pull polyenes with high first-hyperpolarizabilities

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Article information


Submitted
16 Oct 2019
Accepted
28 Jan 2020
First published
28 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Computational design of p-(dimethylamino)benzylidene-derived push–pull polyenes with high first-hyperpolarizabilities

Y. Liu, Y. Yuan, X. Tian, J. Yuan and J. Sun, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05631A

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