Density Functional Theory Study of Substitution Effects on the Second-Order Nonlinear Optical Properties of Lindquist-Type Organo-Imido Polyoxometalates

Density Functional Theory Study of Substitution Effects on the Second-Order Nonlinear Optical Properties of Lindquist-Type Organo-Imido Polyoxometalates

Density functional theory and time-dependent density functional theory have been enacted to investigate the effects of donor and acceptor on the first hyperpolarizability of Lindquist-type organo-imido polyoxometalates (POMs). These calculations employ a range-separated hybrid exchange-correlation f...

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Bibliographic Details
Main Authors: Emna Rtibi, Benoit Champagne
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Symmetry
Subjects:
polyoxometalates
donor/acceptor substituents
first hyperpolarizability
(time-dependent) DFT
Online Access:https://www.mdpi.com/2073-8994/13/9/1636

Internet

https://www.mdpi.com/2073-8994/13/9/1636

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