A benchmark study of aromaticity indexes for benzene, pyridine and the diazines - I. Ground state aromaticity.

ABSTRACT: Five different aromaticity indexes are benchmarked for benzene, pyridine and the diazines in their ground states. A basis set study was performed using the Pople style, Karlsruhe and Dunning's correlation consistent basis sets. Ten different DFT functionals, including LSDA, PBE, PBE0, B3LYP, CAM-B3LYP, wB97XD, M06-2X, SOGGA11X, M11 and MN15 were benchmarked by comparison with CCSD, CASSCF and MP2. Large out-of-plane imaginary frequencies were observed for some of the optimized structures at the correlated wavefunction level of theory. It was found that the DFT functionals in general predict the para-delocalization index, multicenter index and aromatic fluctuation index to be approximately 70%, 50% and 45% larger, respectively, compared to the CCSD method. Comparisons of the DFT func

SUBMITTER: Pedersen J 

PROVIDER: S-EPMC8979194 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature