Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation

doi:10.1016/j.arabjc.2023.105259

IMR OpenIR

	Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation
	Riaz, Muhammad 2; Jan, Faheem 3,7; Khan, Azim 1,4; Ullah, A.4; Haq, Hameed.5; AlAsmari, Abdullah F.6; Alharbi, Metab 6; Alasmari, Fawaz 6; MominKhan 2
通讯作者	Khan, Azim(azim@alum.imr.ac.cn) ; MominKhan(mominkhan@awkum.edu.pk)
	2023-11-01
发表期刊	ARABIAN JOURNAL OF CHEMISTRY
ISSN	1878-5352
卷号	16 期号:11 页码:13
摘要	The synthesis and characterization of novel 2,4-dinitrophenylhydrazone (2,4-DNPH) derivatives were investigated using a comprehensive combination of experimental and theoretical approaches. Spectroscopic techniques such as 1H NMR, IR, Raman, and UV-Vis were employed to probe the structural and chemical properties of the synthesized compounds. These compounds were tested for their in vitro anti-oxidant activity. All the synthesized derivatives showed good to excellent activities. Density functional theory (DFT) calculations at the B3LYP functional with 6-31G and 6-311++G(d,p) basis sets were performed to reveal the molecular nature of the synthesized derivatives. Conformational analysis confirmed the stability of the optimized structures. The DFT simulations revealed the presence of hydrogen bonding between the N-H and nitro groups and further explored the charge transfer within the molecule as well as the sites that are favorable for electrophilic and nucleophilic attacks. The frontier molecular orbital (FMO) calculations provided insights into various reactivity parameters, such as ionization potential, electron affinity, electronegativity, chemical hardness, and chemical softness. Overall, this study provides a deeper understanding of the molecular structure, spectroscopic properties, and reactivity of these new 2,4-dinitrophenylhydrazone derivatives, which could have potential applications in the field of biochemistry. (c) 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
关键词	Schiff bases Synthesis Antioxidant activities DFT Calculations Spectroscopic properties
资助者	Research Funds for Young Scientist National Natural Science Foundation of China ; Key Laboratory of Green Fabrication and Surface Technology of Advanced Metals Materials ; National University of Sciences and Technology (NUST) ; king Saud University, Riyadh, Saudi Arabia
DOI	10.1016/j.arabjc.2023.105259
收录类别	SCI
语种	英语
资助项目	Research Funds for Young Scientist National Natural Science Foundation of China[52150410429] ; Key Laboratory of Green Fabrication and Surface Technology of Advanced Metals Materials[GFST2022ZR12] ; National University of Sciences and Technology (NUST) ; king Saud University, Riyadh, Saudi Arabia[RSP2023R235]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:001097232400001
出版者	ELSEVIER
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/177636
专题	中国科学院金属研究所
通讯作者	Khan, Azim; MominKhan
作者单位	1.Anhui Univ Technol, Sch Mat Sci & Engn, Key Lab Green Fabricat & Surface Technol Adv Met M, Minist Educ, Maanshan 243000, Peoples R China 2.Abdul Wali Khan Univ, Dept Chem, Mardan, Kpk, Pakistan 3.Chineses Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Lab Corros & Protect, 62 Wencui Rd, Shenyang 110016, Peoples R China 5.Gdansk Univ Technol, Fac Chem, Dept Proc Engn & Chem Technol, G Narutowicza St 11-12, PL-80233 Gdansk, Poland 6.King Saud Univ, Coll Pharm, Dept Pharmacol & Toxicol, Riyadh 11451, Saudi Arabia 7.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Riaz, Muhammad,Jan, Faheem,Khan, Azim,et al. Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation[J]. ARABIAN JOURNAL OF CHEMISTRY,2023,16(11):13.
APA	Riaz, Muhammad.,Jan, Faheem.,Khan, Azim.,Ullah, A..,Haq, Hameed..,...&MominKhan.(2023).Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation.ARABIAN JOURNAL OF CHEMISTRY,16(11),13.
MLA	Riaz, Muhammad,et al."Unraveling the molecular structure, spectroscopic properties, and antioxidant activities of new 2,4-dinitrophenylhydrazone derivatives through a comprehensive investigation".ARABIAN JOURNAL OF CHEMISTRY 16.11(2023):13.