In acid-aminopyrimidine continuum: experimental and computational studies of furan tetracarboxylate-2-aminopyrimidinium salt
Utsav Garg, Yasser Azim, Mahboob Alam
Abstract
(Hartree-Fock; HF and second-order-Møller-Plesset perturbation; MP2) and semi-empirical were also compared with experimental results of the salt. Quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG), and natural bond orbital (NBO) analyses were done to calculate the strength and nature of non-covalent interactions present in the salt. Furthermore, Hirshfeld surface analysis, interaction energy calculations, and total energy frameworks were performed for qualitative and quantitative estimations of strong and weak intermolecular interactions.
Topics & Concepts
FuranSalt (chemistry)ChemistryComputational chemistryPhysical chemistryOrganic chemistrySynthesis and Characterization of Heterocyclic CompoundsSynthesis of heterocyclic compoundsMulticomponent Synthesis of Heterocycles