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Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations

Pradyumna Mazumdar, Diganta Choudhury

2021Computational and Theoretical Chemistry10 citationsDOI

Topics & Concepts

Natural bond orbitalChemistryAlkylComputational chemistryInteraction energyPyrimidineBond orderCovalent bondAtoms in moleculesMolecular orbitalMoleculeOrganic chemistryStereochemistryBond lengthDensity functional theoryCrystallography and molecular interactionsNonlinear Optical Materials ResearchStructural and Chemical Analysis of Organic and Inorganic Compounds
Study of the alkyl-π interaction between methane and few substituted pyrimidine systems using DFT, AIM and NBO calculations | Litcius