- Title
- Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl) imino) methyl) phenol
- Creator
- Ojo, Nathanael D
- Creator
- Krause, Rui W M
- Creator
- Obi-Egbedi, Nelson O
- Subject
- To be catalogued
- Date Issued
- 2020
- Date
- 2020
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/193408
- Identifier
- vital:45329
- Identifier
- xlink:href="https://doi.org/10.1016/j.comptc.2020.113050"
- Description
- This work entails the study of electronic and nonlinear optical (NLO) properties of two synthesized Schiff bases namely 3-(((2-methyl-4-nitrophenyl)imino)methyl)phenol (MMP) and 3-(((2,4-dinitrophenyl)imino)methyl)phenol (DMP). Electronic absorption properties studied using UV–Visible spectrophotometry in ethanol reveal low-energy absorption indicating a low band gap. Time-dependent density functional calculations on their excited state properties with ωB97X-D/6-311++G(d,p) method show comparable transition energies and intensities with the experimental results. Energy gaps (ΔE) and NLO properties were evaluated from the frontier orbitals and hyperpolarizabilities (βtot and γ) in gas, cyclohexane and ethanol. Low ΔE obtained shows the potentials of the systems as organic semiconductor with remarkable band gap stabilization in ethanol. Higher βtot and γ than urea imply that the Schiff bases possess potentials for NLO applications. The solvatochromic shift in transition energies and perturbation of electronic properties reveal the solvent dependence of the electronic and optical properties of MMP and DMP due to solute-solvent interactions.
- Format
- computer
- Format
- online resource
- Format
- application/pdf
- Format
- 1 online resource (8 pages)
- Format
- Publisher
- Elsevier
- Language
- English
- Relation
- Computational and Theoretical Chemistry
- Relation
- Ojo, N.D., Krause, R.W. and Obi-Egbedi, N.O., 2020. Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl) imino) methyl) phenol. Computational and Theoretical Chemistry, 1192, p.113050
- Relation
- Computational and Theoretical Chemistry volume 1192 p. 113050 2020 2210-2728
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Elsevier Terms and Conditions Statement (https://www.elsevier.com/legal/elsevier-website-terms-and-conditions)
- Rights
- Closed Access
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Krause, Rui Werner Maçedo (Prof)
RU Department of Chemistry
| Thumbnail | File | Description | Size | Format | |||
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| View Details Download | SOURCE1 | Electronic and nonlinear optical properties of of 2-(((5-aminonaphthalen-1-yl) imino) methyl) phenol - Experimental and time-dependent density functional studies.pdf | 1 MB | Adobe Acrobat PDF | View Details Download |