DFT analysis and third-harmonic generation properties of one series of push–pull benzylidenemalononitrile derivatives

Pristine fullerene characters are highly influenced upon surface decoration by COOH, NH2, and Li sets. The electronic, vibrational, and optical properties of pristine and modified fullerenes are well tested using DFT. QSAR descriptors are fulfilled via PM6 interface for proposed fullerenes. Results showed that C60-2Li may compete recent kesterite Cu2ZnGeSe4 solar cell which have band gap range as 1.5~1.7 eV and efficiency > 14%. The C60-2Li may represent a new row of highly efficient fabricated solar cells.MESP contours found that additive Li possesses a blue shift in Fullerene electronegative behavior towards electrophilic additions whereas additive COOH and NH2 maintain the original nucleophilic additions. Based upon QSAR values, C60-2NH2 is acknowledged as potential bioactive substrate for drug delivery. This paves the way towed multidisciplinary application of the studied fullerene system.

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Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling

El-Mansy

Bayoumy

Elhaes

et al. 2022

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Interaction of biopolymers with graphene for bio-electronic applications

et al. 2023

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Molecular modelling concepts always prove to be an efficient technique for studying the interaction between various substances prior to experimental work. They were utilized for investigating the interaction of chitosan (Cs) and carboxymethyl cellulose (CMC) biopolymers with a modified graphene structure (G). Geometry optimization calculations were carried out using PM6 method. Results illustrate that the proposed interactions are all stable; however, the interaction site has no role in the resulting energy values. The calculated energies for the G-CMC interactions are quite lower than those for the G-Cs ones indicating quite higher stability for the former group. On contrary to energy, the proposed interaction active site has a significant part in determining total dipole moment (TDM) and hence reactivity of the structures. The calculated quantitative structure-activity relationship (QSAR) parameters show that the interaction of graphene with these biopolymers lowers its hydrophobicity. Modification of Cs and CMC with graphene has a significant positive impact on enhancing their electrical features. The resulting bandgap of the proposed structures is lower than half of their original values. Bandgap values of the G-CMC proposed structures are quite lower than those of the G-Cs ones. An experimental trial was carried out by printing a sixty-layer simple electrode of both biocomposite inks via InkJet printing technique. Then, Sheet resistance and charge mobility measurements were conducted. Results demonstrate that the sheet resistance of the G-Cs printed electrode is about five times higher than that of the G-CMC one. Such result was confirmed by the measured Hall Effect measurement which showed that the charge mobility in the G-CMC electrode is much greater than that in the G-Cs one. Both theoretical and experimental parts agree that the G-CMC biocomposite has much more electrical conductivity than the G-Cs, proposing it as a potential candidate for bio-electronic applications.

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Enhancing optical properties in sulphamic acid single crystals through caesium doping for advanced NLO applications

Sudhakar,

Rajan Babu

2024

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DFT analysis and third-harmonic generation properties of one series of push–pull benzylidenemalononitrile derivatives

Cited by 5 publications

References 49 publications

Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling

Exploring the electronic, optical, and bioactive properties for new modified fullerenes via molecular modeling

Interaction of biopolymers with graphene for bio-electronic applications

Enhancing optical properties in sulphamic acid single crystals through caesium doping for advanced NLO applications

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