Balancing Donor-Acceptor and Dispersion Effects in Heavy Main Group Element π Interactions: Effect of Substituents on the Pnictogen⋅⋅⋅π Arene Interaction.

ABSTRACT: High-level ab initio calculations using the DLPNO-CCSD(T) method in conjunction with the local energy decomposition (LED) were performed to investigate the nature of the intermolecular interaction in bismuth trichloride adducts with π arene systems. Special emphasis was put on the effect of substituents in the aromatic ring. For this purpose, benzene derivatives with one or three substituents (R=NO₂ , CF₃ , OCHO, OH, and NH₂ ) were chosen and their influence on donor-acceptor interaction as well as on the overall interaction strength was examined. Local energy decomposition was performed to gain deeper insight into the composition of the interaction. Additionally, the study was extended to the intermolecular adducts of arsenic and antimony trichloride with

SUBMITTER: Krasowska M 

PROVIDER: S-EPMC6790748 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature