DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol

Tessa, Charles Bernard Nwamba; Fouégué, Aymard Didier Tamafo; Nono, Jean Hubert; Bine, Fritzgerald Kogge; Ghogomu, Julius Numbonui

doi:10.1007/s00214-022-02895-5

Cited by 3 publications

(1 citation statement)

References 57 publications

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“…However, the sharp peak of the absorption of PABA+Ag 3 was observed around 390 nm. The drastic shift in the maximum absorption wavelength of the complex was due to the maximum absorption wavelength of Ag nanoparticles around 400 nm which was observed in a lot of experimental studies previously [45,46]. Thus, taking the maximum wavelength of Ag nanoparticles into consideration, the Ag 3 trimer considered in the present study which has a maximum absorption wavelength of 417 nm can be considered as a nanoparticle.…”

Section: Electronic Propertiesmentioning

confidence: 56%

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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Section: Electronic Propertiesmentioning

confidence: 56%

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

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

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Benzodiazepine derivatives for the treatment of neuropharmacological disorders and pain management: Docking investigations and in-vivo studies

Khan,

Ahmed,

Ahmad

et al. 2024

Journal of Molecular Structure

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Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Tedjeuguim

Tasheh

Ghogomu

2023

Advances in Materials Science and Engineering

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Here, we report the findings from a study on the charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) and some of its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at the B3LYP-D/6-311G (d,p) level of theory, while the time-dependent density functional theory (TD-DFT) was carried out at the CAM-B3LYP/6-311G (d,p) level. The results show that the energy gaps of all the studied compounds range from 3.933 to 4.645 eV. INH3 and INH4 have the lowest electron and hole reorganization energies (i.e., 0.409 and 0.634 eV, respectively) and can thus be classified as moderate electron and hole-carrying materials for organic light-emitting diode (OLED) applications. TD-DFT computations demonstrate that an extension of the conjugation (in INH2 and INH3) increases the oscillator strength, improving the NLO response. According to the NLO data, INH2 and INH3 have higher static isotropic polarizabilities (38.509 and 37.986 × 10−24 esu, respectively) and second hyperpolarizabilities (54.440 and 57.598 × 10−36 esu, respectively), while INH4 and INH13 have higher first hyperpolarizability values (11.944 and 10.939 × 10−30 esu, respectively). The results reveal that INH derivatives with different groups are viable alternatives for OLED and NLO applications.

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DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol

Cited by 3 publications

References 57 publications

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

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

Benzodiazepine derivatives for the treatment of neuropharmacological disorders and pain management: Docking investigations and in-vivo studies

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

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