Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N′-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide
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DOI: 10.3390/molecules27072193
Abstract: The title compound was synthesized and structurally characterized. Theoretical IR, NMR (with the GIAO technique), UV, and nonlinear optical properties (NLO) in four different solvents were calculated for the compound. The calculated HOMO–LUMO energies using… read more here.
Keywords: computational investigation; quantum computational; methyl phenoxybenzylidene; investigation methoxyphenyl ... See more keywords