Lailla L. Ali
Department of Chemistry, Faculty of Education, Ain Shams University, Roxy 11711, Cairo, EGYPT
[ 1 ] - Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with Nano-CuSO4
The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles. Natural bonding orbital analysis has been analyzed in terms...
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