文章基本信息

标题：Corrosion resistance and thermal behavior of acetylacetonato-oxoperoxomolybdenum(VI) complex of maltol: Experimental and DFT studies
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作者：Jan Mohammad Mir ; Jan Mohammad Mir ; R.C. Maurya 等
期刊名称：Karbala International Journal of Modern Science
印刷版ISSN：2405-609X
电子版ISSN：2405-609X
出版年度：2017
卷号：3
期号：4
页码：212-223
DOI：10.1016/j.kijoms.2017.08.006
语种：English
出版社：Elsevier
摘要：AbstractCorrosion and thermo-chemistry is a prominent discipline of physical science. In the conspicuous fascination to design potent durable materials herein, we report the synthesis of an oxoperoxomolybdenum(VI) complex containing maltol and acetylacetone as co-ligands. Magnetic susceptibility measurements, FAB mass spectrometry, FT-IR spectroscopy and thermal analysis are the main characterization techniques that have been used to arrive at the proposed structure of the compound. Experimental data have been compared with density functional theory (DFT) based theoretical outcomes by applying B3LYP functional, and basis set LanL2DZ for Mo and 6311 + G for all other atoms. A close agreement has been found between computed data and the experimental results. From the overall study, it can be found that the complex bears hepta-coordinate pseudo-pentagonal bipyramidal geometry. Based on combined experimental-DFT calculations, the possible role of the complex in designing smart materials has been evaluated. In addition to satisfactory anticorrosive potential, thermo-gravimetry based excellent heat resistance has been shown by the complex. The article also focuses on the calculation of various thermodynamic and kinetic parameters of the respective pyrolysis (TG curve).Graphical abstractDisplay Omitted
关键词：Oxoperoxomolybdenum(VI);DFT;HOMO;LUMO;MESP