Unconventional Radical and Radical-Hole Site-Based Interactions in Halogen-Bearing Dimers and Trimers: A Comparative Study.

ABSTRACT: Radical (R^•) and R^•-hole site-based interactions are comparatively studied, for the first time, using ab initio methods. In this regard, R^•-bearing molecules ^•XO₃ (where X = Cl, Br, and I) were subjected to direct interaction with NH₃ within dimeric and trimeric forms in the form of NH₃···^•XO₃/^•XO₃···NH₃ and NH₃···^•XO₃···NH₃ complexes, respectively. As confirmed by electrostatic potential analysis, the studied R^•-bearing molecules ^•XO₃ had the outstanding potentiality to interact as Lewis acid centers via two positive sites dubbed as R^• and R^•-hole sites.

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC11411553 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature