Title
Non-covalent interactions of β-chitin: quantum chemical calculations, Hirshfeld surface and fingerprint plot analysis
Authors
FERIDE AKMAN

Received August 15, 2024
Published Volume 59 Issue 5-6 May-June
Keywords β-chitin, crystal structure, surface analysis, non-covalent interactions, quantum chemistry, DFT

Abstract
In this investigation, non-covalent interactions in β-chitin were studied using a combination of computational and crystallographic methods. Specifically, non-covalent interactions were assessed through RDG and IRI analysis and compared with Hirshfeld surfaces and fingerprint plots derived from the crystal structure. Theoretical computations of β chitin were carried out using the DFT approach with the B3LYP/6-31G (d,p), LC-BYLP/6-31G (d,p), and M06-2X/6 31G(d,p) basis sets. In addition, we analyzed the molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces to pinpoint nucleophilic and electrophilic regions. We also examined electron density likelihood at bonding and anti-bonding sites by analyzing Electron Localization Function (ELF) and Localised Orbital Locator (LOL) plots.