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A novel compound has been synthesized, and its structure has been characterized by IR, UV–vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P2₁2₁2₁ with a = 6.2120(4) Å, b = 10.8242(7) Å, c = 22.3857(15) Å and Z = 4. The crystal structure has intramolecular Nsingle bondH⋯O hydrogen bond and Csingle bondH⋯Cg interaction. These hydrogen bonds and interactions are effective in crystal packing. The optimum molecular geometry, conformational analysis, normal mode wavenumbers, infrared and Raman intensities, corresponding vibrational assignments, chemical shift assignments, and thermo-dynamical parameters have been investigated with the help of Density Functional Theory (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). In order to understand the electronic …