Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree-Fock Exchange.

ABSTRACT: The magnetic nature of nonalternant hydrocarbon (Azulene) bridged nitronyl nitroxide (AzNN₂) and imino-nitroxide (AzIN₂) diradicals are investigated with 38 different DFT functionals to find out a correct functional to predict the magnetic nature of these diradicals. The effect of Hartree-Fock exchange (HFX) in the hybrid functionals are investigated for the prediction of magnetic nature of the nonalternant hydrocarbon bridged diradicals. The utility of Borden and Davidson's proposal of disjoint and nondisjoint SOMOs for the prediction of magnetic nature of alternant hydrocarbon bridged diradicals is assessed for the nonalternant hydrocarbon based diradicals. The more affordable meta-GGA functionals was found to be outperforming the costlier hybrid and double-hybrid f

SUBMITTER: Shil S 

PROVIDER: S-EPMC11619751 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature