An Experimental and Theoretical Study of the Conformational Stability of Triazinone Fleximers: Quantitative Analysis for Intermolecular Interactions

Abstract

Synthesis and characterization of triazinone based propylene linked phthalimide and benzimidazole have been carried out for conformational analysis and the study of their quantitative intermolecular interactions. The conformational analyses have been calculated by X-ray crystallography in the solid state and theoretical calculations in the gaseous state. From the crystal structure and theoretical calculations we have found that all compounds are stable in the folded conformation. These stable conformations are stabilized by different intra and intermolecular interactions, such as CÀ H⋯O, CÀ H⋯N, CÀ H⋯π and π⋯π. Quantitative intermolecular interactions and interactions energy calculations of both compounds have been carried out by Hirshfeld surface analysis.

Molecular Mechanistic Insights into Dipeptidyl Peptidase-IV Inhibitory Peptides to Decipher the Structural Basis of Activity

“…This result emphasized the significance of intermolecular interactions on the DPP-IV inhibiting activity of peptides. Similarly, the conformation of triazinones was also observed to be folded specially and be stabilized by intermolecular interactions . Purushothaman et al also reported that the existence of intermolecular interaction was related to the biological activity of molecules .…”

“…Similarly, the conformation of triazinones was also observed to be folded specially and be stabilized by intermolecular interactions. 37 Purushothaman et al also reported that the existence of intermolecular interaction was related to the biological activity of molecules. 38 We also investigated the influence of different intramolecular interactions on their activities.…”

Multi‐Purpose Fluorescent Powder: Development of Latent Fingerprints and Glove Prints

“…Moreover, AIE-active fluorescent powder can be adsorbed on matrices (which are < 10 nm range, non-toxic, biocompatible and have excellent physicochemical properties) to image high quality fingerprints on different porous and non-porous surfaces. [33][34][35][36][37][38][39][40][41] In continuation of our interest towards synthesis of solidstate emitters based on naphthalimide and perylene diimide, [13][14][15][42][43][44] herein, we have synthesized compound 2 based on HBT scaffold. For convenience in use and application, 2 has been adsorbed on silica.…”

“…In continuation of our interest towards synthesis of solid‐state emitters based on naphthalimide and perylene diimide, [13–15,42‐44] herein, we have synthesized compound 2 based on HBT scaffold. For convenience in use and application, 2 has been adsorbed on silica.…”