Unmasking a Pyrimidine‐Based Zwitterion: In Light of Crystal Structure, Weak Interactions, and Computational Studies

ABSTRACT In the present research, the pyrimidine‐based zwitterion ( Z )‐2‐(2‐(4,6‐dimethylpyrimidin‐1‐ium‐2‐yl)hydrazono)‐2‐phenylacetate ( L ) has been synthesized through the condensation reaction of 2‐hydrazino‐4,6‐dimethylpyrimidine and phenylglyoxylic acid. The structural characterization of L is accomplished by single crystal x‐ray diffractometry (SCXRD). This organic framework is stabilized by π‐π stacking and hydrogen‐bonding intermolecular attractive forces; these weak interactions can also be seen as contributing to the stabilization of crystal self‐assembly. The electronic structure of the compound was computed utilizing the density functional theory approach having M062X/def2‐TZVP calculation level. Theoretically predicted structural parameters and experimentally determined structural parameters from x‐ray diffraction studies are in good agreement. The stability and molecular reactivity of the compound have been assessed using FMO analysis. The molecular electrostatic potential surface map is used to determine the charge distribution throughout the molecular space. The charge transfer between the compound's donor and acceptor sites is depicted by NBO analysis. The noncovalent interaction analysis supports the existence of N‐H···O and N‐H···N interactions in compound L . Furthermore, intermolecular contacts through noncovalent interactions in the compound are investigated utilizing Hirshfeld surface analysis and fingerprint plots.