Synthesis, Experimental and theoretical spectra, electronic, and medicinal properties of 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1,2,4-triazole

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139466 - 139466

Опубликована: Июль 29, 2024

Язык: Английский

---

In-situ synthesis of dinuclear Iron (III) complex; Crystal structure, DFT calculations, Hirshfield surface analysis, and molecular docking

Journal of Molecular Structure, Год журнала: 2023, Номер 1297, С. 136933 - 136933

Опубликована: Окт. 24, 2023

Язык: Английский

---

Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative—a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies

RSC Advances, Год журнала: 2024, Номер 14(51), С. 37709 - 37724

Опубликована: Янв. 1, 2024

In this study, we examined the nonlinear optical properties of a pyrimidine derivative in its crystalline phase using an iterative electrostatic method (IEM) to explore potential applications developing new materials.

Язык: Английский

---

Spectroscopic analysis and thermodynamic investigation of Newly Synthesized Novel dihydro-pyrimidine derivatives by using DFT (B3LYP) calculations

Journal of Molecular Structure, Год журнала: 2024, Номер 1314, С. 138670 - 138670

Опубликована: Май 19, 2024

Язык: Английский

---

Exploring the thermal behaviour, mechanical strength and computational characteristics of ethyl-p-hydroxybenzoate

Journal of Materials Science Materials in Electronics, Год журнала: 2024, Номер 35(19)

Опубликована: Июль 1, 2024

Язык: Английский

---