Synthesis, Physiochemical Characterization and Biological Investigation with Quantum Chemical Computations of Benzotriazole Salicylate

IF 2.4 3区化学 Q2 CHEMISTRY, ORGANIC

Polycyclic Aromatic Compounds Pub Date : 2024-11-25 DOI:10.1080/10406638.2023.2284796

R. Suja , A. Rathika , Joselin Beaula T. , Arun Kumar A.

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引用次数: 0

Abstract

In the present work a new organic single crystal Benzotriazole (BTSA) was synthesized and fully characterized by means of single crystal XRD, FT-IR, FT-Raman and UV-visible spectroscopic techniques. Single-crystal X-ray diffraction was applied to the growing crystal to determine the cell dimensions. It has been found that the HOMO and LUMO computed energies accurately depict the characteristics of electron excitation. The TD-DFT approach was used to analyze the UV-visible spectra and study spectroscopic wavenumbers. Analysis using the quantum theory of atoms in molecules has been done to find all potential non-covalent interactions. Multiwfn has been used to visualize Electron Localization Function (ELF) and Localized Orbital Locator (LOL) to examine the molecule’s electrical characteristics. Antimicrobial activity studies indicate the compound good antibacterial and antifungal activity. The docking parameters were studied with Candida tropicalis proteins and the lowest binding energy −5.95 kcal/mol has been achieved for 6ZD2 protein.

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苯并三唑水杨酸酯的合成、理化性质及量子化学计算的生物学研究

本文合成了一种新的有机单晶苯并三唑(BTSA)，并通过单晶XRD、FT-IR、FT-Raman和紫外可见光谱等技术对其进行了表征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Polycyclic Aromatic Compounds 化学-有机化学

CiteScore

3.70

自引率

20.80%

发文量

412

审稿时长

3 months

期刊介绍： The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.