Investigating Pnictogen Bonds: Impact on Molecular Interactions and Spin-Spin Coupling Constants in Organophosphorus Systems
Chemical warface agents; AIM analysis; NBO analysis; P-O Bonding; Pnictogen-bond interactio
This study addresses a comprehensive assessment of the interaction between chemical warfare agents (CWA) and acetylcholinesterase (AChE) systems, focus on the intriguing pnictogen-bond interaction (PnB). Utilizing the crystallographic data from the Protein Data Bank pertaining to the AChE-CWA complex involving GB, GF, GP, and VX agents, the CWA is systematically displaced by increments of 0.1Å along the P-O bond axis, extending its distance by 4Å from the original position. The AIM analysis was carried out and consistently revealed the presence of a significant interaction along the P-O bond. Investigating the intrinsic nature of the PnB, the NBO analysis unearthed the contribution of orbital factors to the overall energy of the system. Strikingly, this observation challenges the conventional σ-hole explanation commonly associated with such interactions. This finding adds a layer of complexity to understanding of PnB, encouraging further exploration into the underlying mechanisms governing these intriguing chemical phenomena.