Computational Studies of Dimerization of [n]-Cyclacenes.

ABSTRACT: Cyclacenes, C_4nH_2n, consist of n linearly fused benzene rings that are arranged to result in a closed nanohoop structure. Cyclacenes are thus the cyclic versions of acenes and have so far escaped synthesis. In order to estimate the tendency of [n]-cyclacenes (6 ≤ n ≤ 20) to undergo dimerization, which is assumed to be a major pathway of degradation under oxygen-free conditions, we here report the energy of dimerization as computed by density functional theory using spin-restricted, spin-unrestricted, and thermally assisted-occupation (TAO) formalisms. It is found that the energy of dimerization increases with increasing size of n but that this increase is not monotonic for the smaller members of the series. This is due to the

SUBMITTER: Somani A 

PROVIDER: S-EPMC11345815 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature