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15. Crystal Structure, Spectroscopic Analysis, and Nonlinear Optical Properties of Terphenyl‐Based Compound for Optoelectronic Applications.

Author

Arunkumar, Dandavathi, Swamy, Shashi Kumar Kumara, Bi Sheng, Ooi, Ching Kheng, Quah, Gummagol, Neelamma B., Dsa, Vinitha, and Samshuddin, Seranthimata

Subjects
DENSITY functional theory, CRYSTAL structure, ABSORPTION coefficients, INTERMOLECULAR interactions, SPACE groups, INTRAMOLECULAR proton transfer reactions, ELECTRON donors
Abstract

Multi‐aryl compounds, with conjugated backbones having electron donor and acceptor groups, are widely recognized for their significant nonlinearity. In this context, a new terphenyl compound, ethyl‐4″‐chloro‐5′‐hydroxy‐[1,1′:3′,1″‐terphenyl]‐4′‐carboxylate (EHCMT), has been synthesized for potential use as an optoelectronic material. Single crystal X‐ray diffraction (XRD) analysis of EHCMT revealed a triclinic system with the centrosymmetric space group P1¯${\mathrm{P}}\bar{1}$, providing most accurate description for its crystal structure. The structure of compound was further elucidated through FTIR, NMR (1H, 13C & 2D‐HSQC), and UV–Visible spectroscopic techniques. Hirshfeld surface analysis was employed to examine the magnitude and significance of individual intermolecular interactions in the crystalline arrangement. The third‐order nonlinear optical (NLO) properties were investigated using the Z‐scan technique in a solution phase at 532 nm. The study revealed significant results, namely, nonlinear refraction value of −1.165 × 10−9 cm2 W−1, nonlinear absorption coefficient value of 13.4 × 10−5 cm W−1, and third‐order nonlinear susceptibility value of 0.50 × 10−7 esu. The structural parameters of experimental results were validated by comparing the same with quantum chemical calculations using hybrid functional, namely, Hartree–Fock ‐ Density functional theory (HF–DFT). [ABSTRACT FROM AUTHOR]

Published
2024
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30. New2-((2-(2,4-dinitrophenyl)hydrazineeylidene) derivatives: design, synthesis, in silico, and in vitroanticancer studies

Author

Sajjan, Vinodkumar P., Anigol, Lakkappa B., Gurubasavaraj, Prabhuodeyara M., Patil, Dhanashree, Patil, Parutagouda Shankaragouda, Gummagol, Neelamma B., Quah, Ching Kheng, Wong, Qin Ai, and Celik, Ismail

Abstract

AbstractA series of novel hydrazone compounds have been synthesized by the condensation of hydrazines and different substituted salicylaldehydes at a molar ratio of 1:1 in one step reaction and characterized by FT-IR, ESI-MS, 1H NMR, and single crystal x-ray diffraction. The crystal structure of the compound shows a trans configuration around the C = N bond and triclinic system with P −1/-p 1. Synthesized compounds were screened for cytotoxicity activities against A375 (melanoma), HT-29 (Colon), and A549 (lung) cancer cell lines. Among them, compound 2exhibited the highest cytotoxic effect against the A375 cell line (IC50= 0.30 µM) and HT-29 cell line (1.68 µM), compared to those of apatinib as a reference standard drug (0.28, 1.49 µM, respectively). The cytocompatibility assay on the L929 normal cell line and the hemolysis assay on human RBC were used to validate the non-toxic action. From DFT calculation, the various parameters such as HOMO-LUMO energies, Hirshfeld, and MEP have been studied. Furthermore, in silico molecular docking with three receptors was studied. Among four compounds, compound 2has the lowest binding energy against cyclin dependent kinase (ΔGb = −9.3 kcal/mol). In addition to this, molecular dynamics (MD) simulation was also performed. Based on this study, these novel hydrazones can be considered a promising anticancer agent due to their potent cytotoxicity activities and computational analysis.Communicated by Ramaswamy H. Sarma

Published
2023
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