TY - JOUR ID - TI - Corrosion resistance and thermal behavior ofacetylacetonato-oxoperoxomolybdenum(VI) complex of maltol:Experimental and DFT studies AU - Jan Mohammad Mir*, R.C. Maurya, P.K. Vishwakarma PY - 2017 VL - 3 IS - 4 SP - 212 EP - 223 JO - Karbala International Journal of Modern Science مجلة كربلاء العالمية للعلوم الحديثة SN - 2405609X 24056103 AB - Corrosion and thermo-chemistry is a prominent discipline of physical science. In the conspicuous fascination to design potentdurable materials herein, we report the synthesis of an oxoperoxomolybdenum(VI) complex containing maltol and acetylacetone asco-ligands. Magnetic susceptibility measurements, FAB mass spectrometry, FT-IR spectroscopy and thermal analysis are the maincharacterization techniques that have been used to arrive at the proposed structure of the compound. Experimental data have beencompared with density functional theory (DFT) based theoretical outcomes by applying B3LYP functional, and basis set LanL2DZ forMo and 6311þG for all other atoms. A close agreement has been found between computed data and the experimental results. Fromthe overall study, it can be found that the complex bears hepta-coordinate pseudo-pentagonal bipyramidal geometry. Based oncombined experimental-DFT calculations, the possible role of the complex in designing smart materials has been evaluated. Inaddition 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).

ER -