Exploration of CH⋯F & CF⋯H mediated supramolecular arrangements into fluorinated terphenyls and theoretical prediction of their third-order nonlinear optical response.

ABSTRACT: In the present study, three novel fluorinated terphenyl compounds i.e., 2',4,4'',5'-tetrafluoro-1,1':4',1''-terphenyl (1), 2',5'-difluoro-1,1':4',1''-terphenyl (2) and 2',5'-difluro-4,4''-diphenoxy-1,1:4',1''-terphenyl (3) have been synthesized by Suzuki Miyaura method. Single crystal XRD study reveals ð-ð stacking stabilization in molecular packing along with F⋯H and F⋯C interactions. This computational quantum chemical exploration was also done by using density functional theory (DFT) methods. The comparison of experimental (SC-XRD) and theoretical (DFT) investigations on structural parameters have been reported which shows reasonable agreements. Hirshfeld surface analysis explores the strength of intermolecular interactions present in the synthesized compounds. A substantial comp

SUBMITTER: Adeel M 

PROVIDER: S-EPMC8695103 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature