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

• Published in: Journal of Taibah University for Science Vol. 12; no. 4; pp. 483 - 493
• Main Authors: Oyeneyin, Oluwatoba Emmanuel, Adejoro, Isaiah Ajibade, Ogunyemi, Babatunde Temitope, Esan, Oluwaseun Timothy
• Format: Journal Article
• Language: English
• Published: Taylor & Francis 04.07.2018; Taylor & Francis Group
• Subjects: density functional theory; frontier molecular orbitals; molecular first hyperpolarizability; second-order susceptibility; π-conjugated organic molecules

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...