DFT calculations on molecular structure, MEP and HOMO-LUMO study of 3-phenyl-1-(methyl-sulfonyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine

Bindesh Kumar Shukla, Umesh Yadava

2020Materials Today Proceedings24 citationsDOI

Topics & Concepts

HOMO/LUMOMoleculeChemistryMolecular orbitalSulfonylComputational chemistryBasis setPotential energy surfaceDensity functional theoryMolecular geometryPyrimidineDipoleStereochemistryOrganic chemistryAlkylNonlinear Optical Materials ResearchOrganic Chemistry Cycloaddition ReactionsSynthesis and Characterization of Heterocyclic Compounds