Piperonal chalcone derivative incorporating the pyrazolo[3,4-<i>b</i>]pyridine moiety; crystal structure, spectroscopic characterization and quantum chemical investigations
Efraín Polo-Cuadrado, Karoll Ferrer, Edison Osorio, Iván Brito, Jonathan Cisterna, Luis Espinoza, Joel B. Alderete, Margarita Gutiérrez
Abstract
]pyridine scaffolds to describe the in-depth structural analysis thereof. Good agreement was found between the calculated results and experimental data. In addition, Hirshfeld surface analysis of the crystal structure showed that the intermolecular stabilization in the crystal packing comes mainly from H⋯H bond interactions. The chalcone crystal exhibits significant NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices.
Topics & Concepts
MoietyChalconePyridineDerivative (finance)Quantum chemicalCharacterization (materials science)Crystal (programming language)ChemistryStereochemistryMaterials scienceOrganic chemistryNanotechnologyMoleculeComputer scienceEconomicsFinancial economicsProgramming languageSynthesis and biological activityMulticomponent Synthesis of HeterocyclesSynthesis and Biological Evaluation