Comparative investigation of interactions of hydrogen, halogen and tetrel bond donors with electron-rich and electron-deficient π-systems.

ABSTRACT: Recently, noncovalent interactions in complexes and crystals have attracted considerable interest. The current study was thus designed to gain a better understanding of three seminal types of noncovalent interactions, namely: hydrogen, halogen and tetrel interactions with π-systems. This study was performed on three models of Lewis acids: X₃-C-H, F₃-C-X and F-T-F₃ (where X = F, Cl, Br and I; and T = C, Si, Ge and Sn) and three π-systems as Lewis bases: benzene (BZN), 1,3,5-trifluorobenzene (TFB) and hexafluorobenzene (HFB). Quantum mechanical calculations, including geometrical optimization, molecular electrostatic potential (MEP), maximum positive electrostatic potential (V _s,max), Point-of-Charge (PoC), potential energy surface (PES), qu

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC9073150 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature