文章基本信息

标题：Urinary tract anti-infectious potential of DFT-experimental composite analyzed ruthenium nitrosyl complex of N-dehydroacetic acid-thiosemicarbazide
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作者：Jan Mohammad Mir ; Jan Mohammad Mir ; N. Jain 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2019
卷号：31
期号：1
页码：89-100
DOI：10.1016/j.jksus.2017.06.006
语种：English
出版社：Elsevier
摘要：Graphical abstractDisplay OmittedAbstractUrinary tract infections (UTIs) are counted among serious health problems affecting large number of people each year. UTIs are the second most common infections. This paper reports the synthesis of a novel nitrosyl complex of Ru(II) that has been found effective against some selected gram negative bacteria,E. coliandPseudomonas.It has been found that the activity was pronounced more againstPseudomonasthanE. coli.Hence, the complex may be seen effective agent against UTI. On characterizing the complex by virtue of combined experimental-DFT scope, a suitable octahedral structure has been suggested. Molecular specification under B3LYP functional, LanL2DZ basis set for Ru atom and 6–31g(d,p) for all other atoms were employed. Electron density plots and geometrical optimization were the main theoretical insights. Elemental analysis, mass spectrometry, NMR, FT-IR, UV-vis, cyclic voltammetry and TGA were the characterization techniques made comparable to computed data. From overall study it may be culminated that both the experimental and theoretical outcomes have been found in good agreement with each other.
关键词：DFT;Ru(II);NO;UTI