Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory.

ABSTRACT: To better understand the properties of carbene and biscarbene species derived from bisdiazo compounds with varied terminal groups, a density functional theory (DFT) study was conducted on bisdiazo compounds with four terminal groups (bisdiazo-X, where X=H, Me, NO₂ and NH₂) and their mono- and dicarbene derivatives. The studies included computation of their frontier molecular orbitals (FMOs), electronic structures, electrostatic potential (ESP) and polarity, as well as their IR and UV-vis spectra and their color in THF solutions. For bisdiazo compounds at both ground and excited states, the computational results matched well with published experimental data. The formation of carbene species from bisdiazo compounds was confirmed via a generalized IRC path calculation an

SUBMITTER: Liu X 

PROVIDER: S-EPMC12810606 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature