Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

Structural and solvent dependence on the molecular and nonlinear optical properties of 10-octyl thiophene-based phenothiazine and substituted derivatives – a theoretical approach

This work presents an investigation on the structural and solvent dependence on the molecular, electronic and nonlinear optical properties of some conjugated organic molecules based on phenothiazine units using quantum chemical calculations with pure BLYP and hybrid B3LYP correlation with a high pol...

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Bibliographic Details
Main Authors: Oluwatoba Emmanuel Oyeneyin, Isaiah Ajibade Adejoro, Babatunde Temitope Ogunyemi, Oluwaseun Timothy Esan
Format: Article
Language:English
Published: Taylor & Francis Group 2018-07-01
Series:Journal of Taibah University for Science
Subjects:
π-conjugated organic molecules
density functional theory
frontier molecular orbitals
second-order susceptibility
molecular first hyperpolarizability
Online Access:http://dx.doi.org/10.1080/16583655.2018.1485274

Internet

http://dx.doi.org/10.1080/16583655.2018.1485274

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