Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule

In this work, a series of molecules decorated with Li atom and donor/acceptor have been theoretically designed based on bicorannulenyl molecule, where incorporating Li and different substitution are used as an effective strategy for enhancing nonlinear optical response. The mixed method is construct...

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Veröffentlicht in:Journal of molecular modeling 2020-08, Vol.26 (8), p.201-201, Article 201
Hauptverfasser: Song, Yao-Dong, Wang, Qian-Ting, Ni, Qiang
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Wang, Qian-Ting
Ni, Qiang
description In this work, a series of molecules decorated with Li atom and donor/acceptor have been theoretically designed based on bicorannulenyl molecule, where incorporating Li and different substitution are used as an effective strategy for enhancing nonlinear optical response. The mixed method is constructed through incorporating the Li and NO 2 /NH 2 substitution. To ensure accuracy, results were compared with another two functionals. As expected, data from three different functional approximations indicate that these molecules have large first hyperpolarizability. The calculation proves that these molecules exhibit large first hyperpolarizability in the range of 1956–37,758 au. For Li doped systems, by analyzing NBO, charge transfer occurs in studied molecules, which helps to get large nonlinear optical response. It is revealed that when Li atom is introduced into the molecule with only NO 2 /NH 2 substitution, the first hyperpolarizability increases significantly. Compared with Li doped and NO 2 substitution, incorporating Li and NH 2 substitution can be more powerful in increasing the first hyperpolarizabilities of bicorannulenyl molecule. In addition, the number of NH 2 substitutions can more effectively enhance the first hyperpolarizability. We hope that this study could provide a new idea for designing nonlinear optical materials using bicorannulenyl molecule.
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subjects Characterization and Evaluation of Materials
Charge transfer
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Molecular Medicine
Nitrogen dioxide
Nonlinear optics
Nonlinear response
Optical materials
Optics
Original Paper
Substitutes
Theoretical and Computational Chemistry
title Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule
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