Abstract
In present study, quantum chemistry calculations of geometric parameters, harmonic vibrational wavenumbers and the 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts values of 4-(methoxymethyl)-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile [C 10 H 12 N 2 O 2 ] molecule in the ground state were calculated using HF/6-311++G(d,p) and DFT/B3LYP/6-311++G(d,p) methods. The results of the optimized molecular structure were presented and compared with the experimental values. The observed and the calculated values were found to be in good agreement. In addition, nonlinear optical (NLO) analysis, the molecular frontier orbital energies, thermodynamic parameters, molecular surfaces, Mulliken, APT and NBO charges were investigated using HF and DFT quantum chemical calculations.
Published Version
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