Abstract
Encapsulation of creatinine within the aryl substituted calix[4]pyrrole scaffolds possessing monophosphonate (MPC4) or bismethylene (BMC4) bridge has been investigated employing the density functional theory. Hydrogen bonding, CH⋯π and other non-covalent interactions underlying the complexation have been illustrated through the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interactions Reduced Density Gradient (NCI-RDG) method in conjunction with the natural bond orbital analyses. The coexistence of multiple intermolecular interactions reflect in the frequency shift of characteristic NH and CO vibrations in the calculated infrared spectra of the 1:1 inclusion complexes. Furthermore ramifications of these interactions to 1H NMR spectra are presented.
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