Synthesis, X-ray Crystal Structure, and Computational Characterization of Tetraphenylborate, 3-(5H-Dibenzo[a,d] cyclohepten-5-ylidene)-N, N-Dimethyl-1-propanamine

A cyclobenzaprine-tetraphenylborate (CBP-TPB) complex was synthesized, achieving a 78% yield through an anion exchange reaction. The white crystals of the were formed in acetonitrile and characterized using variety spectroscopic analytical techniques, including ultraviolet, infrared, mass, elemental, nuclear magnetic resonance (NMR) spectroscopy, as well X-ray crystallography. study employed comprehensive approach to investigate structural properties, stability, behavior CBP-TPB complex. use crystallographic analysis, Hirshfeld surface quantum theory atoms molecules, noncovalent interaction reduced density gradient, global reactivity descriptors, frontier molecular orbitals, electrostatic potential, ultraviolet-visible spectroscopy provided valuable insights into complex’s geometries, supramolecular features, intermolecular interactions. These findings contribute better understanding potential applications fields such pharmaceuticals materials science emphasize importance combining theoretical predictions experimental measurements properties. also demonstrated functional theory-based computational methods for predicting NMR parameters.