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

Abstract

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

Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

“…Fingerprint plots can be decomposed to highlight specific atom-atom contacts, allowing separation of interaction types that would otherwise overlap [8,15,24,25]. This decomposition provides insight into the relative contributions of different intermolecular contacts to the crystal packing [13,[26][27][28].…”

Integrated Structural, Functional, and ADMET Analysis of 2-Methoxy-4,6-diphenylnicotinonitrile: The Convergence of X-ray Diffraction, Molecular Docking, Dynamic Simulations, and Advanced Computational Insights

“…Furthermore, Figure 2B provides a graphical representation of these interactions, showing how they affect the spatial arrangement of molecules within the crystal structure. This combination of quantitative data and visual representation aids in a thorough understanding of the complex interplay of forces within the crystal structure of 2-methoxy-4,6-diphenylnicotinonitrile [28][29][30].…”

“…The calculation of interaction energies was performed for a cluster with a radius of 3.8 Å centered around a solitary molecule of the substance under investigation. The selected scale factors aligned with previously published values [29,30,33].…”

“…For instance, regions identified as nucleophilic in the MEP analysis might correlate with areas where the HOMO is densely populated, while electrophilic regions might align with areas dominated by the LUMO. Together, the MEP and FMO analyses can elucidate potential bond interactions, further refining the understanding of the molecule's interactions in different chemical environments [29,43,44].…”

X-ray Crystal Structure, Hirshfeld Surface Analysis, DFT, and Anticancer Effect of 3-Hydroxy-4-phenyl-1,5-benzodiazepin-2-one Derivatives

“…To obtain a comprehensive understanding of the structural attributes, we have initiated our study using single-crystal X-ray diffraction (SCXRD) analysis, complemented by Hirshfeld-Becke surfaces (BSs) [16][17][18][19]. Using the conceptual DFT (CDFT), we predict global reactivity descriptors along with local Parr functions with both nucleophilic and electrophilic characteristics [20][21][22][23], which would provide insight into possible chemical reactivities.…”