In this research, the title compound was synthesized and characterized using spectroscopic analyses like FTIR and XRD. The compound's structure was optimized using Density Functional Theory (DFT) at B3LYP method with 6-311++G(d,p) basis set. The experimental parameters obtained by XRD were found to agree well with the theoretically calculated parameters. The title compound was studied using several methods, including FMOs, MEP, Hirshfeld surface analysis, 2D fingerprint plots, net charges, Electrophilicity-based Charge Transfer (ECT), Natural Bond Orbital analysis and global chemical reactivity descriptors.

Abdurrahman Suhta, Ceren Çiçek, Ufuk Çoruh, Erbil Ağar and Ezequiel M. Vazquez Lopez