Electronic and nonlinear optical properties of 2-(((5-aminonaphthalen-1-yl)imino)methyl)phenol: Experimental and time-dependent density functional studies

Ojo, Nathanael Damilare; Krause, Rui Werner Maçedo; Obi-Egbedi, N.O.

doi:10.1016/j.molliq.2020.114157

Cited by 22 publications

(3 citation statements)

References 47 publications

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“…The chemical reactivity of the probe PD, PD-Ag3, and PD-Au3 was established using MEP surface and global reactivity parameters. Different reactivity parameters like bandgap (ΔE), ionization potential (IP), electron affinity (EA), chemical potential (CP), electronegativity (χ), softness (S), and hardness (η) are calculated with the help of Koopman's equations given below [32][33][34][35]:…”

Section: Methodsmentioning

confidence: 99%

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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The present study deals with the investigation of the change in the hyperpolarizability of Pentacene-2,5-dione (PD) on the introduction of the gold (Au) and silver (Ag) nanoclusters using the density functional theory (DFT). The involvement of the nanoclusters induces the intramolecular interactions, which is confirmed by the electrostatic potential plot and Mulliken charge distribution. The process of adsorption of metal clusters on the surface of PD is investigated by absorption spectra and the Raman spectra analysis. The global reactivity parameters validate a hike in the reactivity of the PD after the adsorption of Ag3 and Au3 nanoclusters. The study reported extraordinary enhancement in the hyperpolarizability of the metal nanoclusters adsorbed complexes. The high value of hyperpolarizability for PD-Ag3 (184.22×10 -30 esu) and PD-Au3 (2057.26×10 -30 esu) validates their applications in highly efficient NLO devices. The statistical calculation of radiative lifetime and light-harvesting efficiency reveals that probe PD can fruitfully contribute to the development of photo luminescent material and photosensitizer dye in dye synthesized solar cells.

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Section: Methodsmentioning

confidence: 99%

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

2023

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“…The EA is the energy that is required for withdrawing the charge cloud for the intramolecular interactions. The more the EA is, the more will be the chances of the availability of the charge cloud [37]. But, the value of EA in the considered solvents was less as compared to the gas phase.…”

Section: Molecular Orbitals Analysismentioning

confidence: 95%

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

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The reported study is motivated by our previously done experimental demonstration of the optical limiting behavior of para-aminobenzoic acid and enhanced nonlinear optical responses of compounds with Ag3 nanoparticle complex. The present study is a theoretical insight into the nonlinear optical responses of para-aminobenzoic acid adsorbed with Ag3 trimer. The enhancement in the optical nonlinearity of the para-aminobenzoic acid after the adsorption of the silver trimer (Ag3) was accounted for in the present study. The density functional theory was used to establish the occurrence of the intra and intermolecular charge transfer between the donor and acceptor moieties of the para-aminobenzoic acid and Ag3 trimer. The molecular electrostatic potential surface and inter-fragment charge transfer analysis were used to establish the donor nature of the Ag3 trimer, amino group, and acceptor of the carboxyl group. The absorption spectra and Fourier-transform infrared spectra were used to account for the electronic and vibrational modes. The value of first-order hyperpolarizability of para-aminobenzoic acid and Ag3 complex was observed to increase by six times that of para-aminobenzoic acid. The high value of first-order hyperpolarizability shows the potential nonlinear optical activity of para-aminobenzoic acid adsorbed with Ag3 trimer. The presented study forms a strong base for experimental demonstration of the nonlinear optical activity of the PABA and the silver nanoparticles and the experimental work will be done in the near future for the NLO responses and optical limiting activity of PABA combined with silver nanoparticles.

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“…The electronic properties and global reactivity descriptors of the molecules are presented in Table 1. A maximum ionization potential signifies that the compound has a low electron donating ability, while a low ionization potential signifies a high electron acceptance ability [12,31]. Compounds B6, B4, and B2 displayed the lowest ionization energy (5.63, 5.64 and 5.64 eV, respectively) indicating the high electron-releasing potential of the compounds.…”

Section: Corrosion Inhibition Frontier Orbital Energies and Reactivit...mentioning

confidence: 99%

Untitled

2022

Sci. Lett.

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The protection of metal parts from corrosion is important to save the cost of production of goods and lives. Twelve triazolopyrimidinone derivatives were investigated for their ability to inhibit the corrosion of metal via density functional theory and Monte Carlo (MC) simulation approaches. The electronic properties and global and local reactivity descriptors were computed at the B3LYP/6-31G(d) level of theory, using Spartan 14 software. The Mulliken charge distribution and electrostatic potential (ESP) maps were used to locate the reactive sites. The adsorption of the compounds on the surface of the stable Fe(110) was investigated in an aqueous solution using the adsorption locator module on Material Studio software. The values of energies of their frontier molecular orbitals and other reactivity descriptors suggest that these molecules displayed good corrosion inhibition potentials. The Mulliken charge distribution and electrostatic potential maps showed that they can donate electrons to the metal and at the same time accept electrons via back-donation, also rationalized by the values of their electron back-donation calculated. The molecules interacted well with Fe(110) surface in an aqueous medium, as revealed by the MC results.

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Electronic and nonlinear optical properties of 2-(((5-aminonaphthalen-1-yl)imino)methyl)phenol: Experimental and time-dependent density functional studies

Cited by 22 publications

References 47 publications

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Influence of adsorption of gold and silver nanoclusters on structural, electronic, and nonlinear optical properties of pentacene-5,12-dione: a DFT study

Nonlinear optical response of silver trimer adsorbed para-aminobenzoic acid: A DFT study

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