Synthesis, spectral analysis, quantum studies, NLO, and thermodynamic properties of the novel 5-(6-hydroxy-4-methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>] pyridine (HMBPP)
Shimaa Abdel Halim, Magdy A. Ibrahim
Abstract
C chemical shift values, as well as vibrational wavenumber values, were theoretically determined and exhibited a high correlation with the experimental data. Natural bond orbital analysis (NBO) was used to investigate hyper conjugative interactions. The first static hyperpolarizability, second hyperpolarizability, polarizability, and electric dipole moment have been determined. At different temperatures, the thermodynamic properties of the compounds were calculated.
Topics & Concepts
BenzofuranQuantum chemicalChemistrySpectral analysisQuantumThermodynamicsComputational chemistryStereochemistryPhysicsOrganic chemistryQuantum mechanicsSpectroscopyMoleculeSynthesis and biological activityMulticomponent Synthesis of HeterocyclesSynthesis and Biological Evaluation