Exploring the nonlinear optical limiting activity of para-aminobenzoic acid by experimental and DFT approach

Lakhera, Shradha; Rana, Meenakshi; Devlal, Kamal; Sharma, Swati; Chowdhury, Papia; Dhuliya, Vivek; Panwar, Sagar; Purohit, L.P.; Dhanusha, A.; Girisun, T.C. Sabari

doi:10.1016/j.jphotochem.2023.114987

Cited by 8 publications

(3 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The present study is the extension of our previously reported work in which we have investigated the NLO characteristics of probe PABA [29]. The clusters formed from the adsorption of Ag 3 over the organic systems like pentacene-2,5-dione and 2,9-dimethyl quinacridone investigated previously were very promising and gave satisfying results [26,27].…”

Section: Introductionsupporting

confidence: 54%

“…Therefore, 0.239 e is the amount of charge that has been transferred from the nucleophilic sites toward the electrophilic sites in the PABA+Ag 3 complex. The amount of charge that is being transferred in the PABA+Ag 3 complex is lower as compared to the transferred charge in the case of probe PABA i.e., 0.30 e [29]. This might be due to the involvement of the multiple nucleophilic and electrophilic sites in the PABA+Ag 3 complex as compared to the probe PABA.…”

Section: Inter-fragment Charge Transfer Analysismentioning

confidence: 86%

“…The polar calculations were performed with the same set of functionals for obtaining the values of polarizability and hyperpolarizability. The mathematical expressions that are followed for calculating the NLO parameters and all the other tools and techniques are similar to those used in the reference study [26,27,29,34].…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

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

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionsupporting

confidence: 54%

Section: Inter-fragment Charge Transfer Analysismentioning

confidence: 86%

See 1 more Smart Citation

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

Lakhera,

Devlal,

Rana

2023

Phys. Scr.

Self Cite

View full text Add to dashboard Cite

show abstract

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Lakhera,

Rana,

Devlal

2024

J Mol Model

Self Cite

View full text Add to dashboard Cite

The present study accounts for the quantum chemical and nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin. Three different complexes were designed, surface interaction (adsorption) and two by connecting both molecules with πbridge benzene and biphenyl. The amino and carboxyl groups were observed to behave as strong donor and acceptor sites in all the complexes. The band gap of the adsorbed complex was found more suitable. The absorption wavelength and intensity both were seen to increase with the increase in the number of benzene rings in the π-bridge. The chemical reactivity was established by the global reactivity descriptors. The values of rst and second-order hyperpolarizability suggest the improved nonlinear optical responses of the introduced complexes. Additionally, the negative value of second-order hyperpolarizability suggests the possibility of the occurrence of reverse saturable absorption in these combinations. The reported work gives theoretical insights into the nonlinear optical properties of the combination of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin.

show abstract

Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid

Husain,

Pandey,

Fatma

et al. 2024

J Fluoresc

View full text Add to dashboard Cite

Exploring the nonlinear optical limiting activity of para-aminobenzoic acid by experimental and DFT approach

Cited by 8 publications

References 49 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

Comprehensive quantum chemical study of the associative complex of para-aminobenzoic acid and 7-diethylamino 4-methyl coumarin by adsorption and aromatic bridges

Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid

Contact Info

Product

Resources

About