Magnetically Induced Ring-Current Strengths in Mobius Twisted Annulenes.

ABSTRACT: The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist-a local property of the molecular frame-and the writhe-a global parameter, which represents the bending of the molecular ring. In this work, we investigate a number of cyclic all- trans C₄₀H₄₀ annulenes with varying twisting numbers for a given linking number and their dications. The aromatic character is assessed by calculating ring-current strength susceptibilities using the gauge-including magnetically induced currents (GIMIC) method, which makes it possible to conduct a systematic study of the relation between the topology and aromaticity of twisted molecules. We found that the aromatic properties of the investigated Möbius twisted molecules are n

SUBMITTER: Wirz LN 

PROVIDER: S-EPMC6150718 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature