Electronic and nonlinear optical properties of 2-(((5-aminonaphthalen-1-yl) imino) methyl) phenol
- Ojo, Nathanael D, Krause, Rui W M, Obi-Egbedi, Nelson O
- Authors: Ojo, Nathanael D , Krause, Rui W M , Obi-Egbedi, Nelson O
- Date: 2020
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/193397 , vital:45328 , xlink:href="https://doi.org/10.1016/j.molliq.2020.114157"
- Description: In this study, solvent dependence of electronic and nonlinear optical properties of a new Schiff base, 2-(((5-aminonaphthalen-1-yl)imino)methyl) phenol (DANOHB), has been investigated. Electronic and optical properties of the Schiff base studied using Uv-visible absorption and fluorescence spectroscopic techniques in solution show that the Schiff base exhibits fluorescence with a quantum yield of 0.21 and a Stokes shift of 39 nm. Quantum chemical calculations were performed on the Schiff base at time-dependent density functional level of theory using Becke-3-Lee-Yang-Parr method with 6-311++G(d,p) basis set. Solvent dependence of the excited state energies (EE), energy gap (ΔE), first-order (β) and second-order (γ) hyperpolarizabilities were studied in gas, cyclohexane and ethanol. The medium perturbed the energy levels which implies that the reactivity, activity and stability of the system are solvent sensitive. The γ is more than thirty times higher than urea (standard NLO material) and this property is further enhanced in less polar medium. Small ΔE and large hyperpolarizabilities obtained for this system suggest its good potential in photonics and nonlinear optical devices.
- Full Text:
- Date Issued: 2020
- Authors: Ojo, Nathanael D , Krause, Rui W M , Obi-Egbedi, Nelson O
- Date: 2020
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/193397 , vital:45328 , xlink:href="https://doi.org/10.1016/j.molliq.2020.114157"
- Description: In this study, solvent dependence of electronic and nonlinear optical properties of a new Schiff base, 2-(((5-aminonaphthalen-1-yl)imino)methyl) phenol (DANOHB), has been investigated. Electronic and optical properties of the Schiff base studied using Uv-visible absorption and fluorescence spectroscopic techniques in solution show that the Schiff base exhibits fluorescence with a quantum yield of 0.21 and a Stokes shift of 39 nm. Quantum chemical calculations were performed on the Schiff base at time-dependent density functional level of theory using Becke-3-Lee-Yang-Parr method with 6-311++G(d,p) basis set. Solvent dependence of the excited state energies (EE), energy gap (ΔE), first-order (β) and second-order (γ) hyperpolarizabilities were studied in gas, cyclohexane and ethanol. The medium perturbed the energy levels which implies that the reactivity, activity and stability of the system are solvent sensitive. The γ is more than thirty times higher than urea (standard NLO material) and this property is further enhanced in less polar medium. Small ΔE and large hyperpolarizabilities obtained for this system suggest its good potential in photonics and nonlinear optical devices.
- Full Text:
- Date Issued: 2020
Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl) imino) methyl) phenol
- Ojo, Nathanael D, Krause, Rui W M, Obi-Egbedi, Nelson O
- Authors: Ojo, Nathanael D , Krause, Rui W M , Obi-Egbedi, Nelson O
- Date: 2020
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/193408 , vital:45329 , 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.
- Full Text:
- Date Issued: 2020
- Authors: Ojo, Nathanael D , Krause, Rui W M , Obi-Egbedi, Nelson O
- Date: 2020
- Subjects: To be catalogued
- Language: English
- Type: text , article
- Identifier: http://hdl.handle.net/10962/193408 , vital:45329 , 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.
- Full Text:
- Date Issued: 2020
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