Vibrational Stabilization in Cyclacene Carbon Nanobelts.

ABSTRACT: Cyclacene carbon nanobelts are predicted to be more stable in certain vibrational states. Vibrational simulations using hybrid thermally assisted-occupation density functional theory (TAO-DFT) predict small but consistent singlet-triplet electronic excitation energy changes at the classical harmonic vibrational turning points of the smaller belts. Geometric and vibrational properties are also compared between hybrid Kohn-Sham DFT and TAO-DFT for [n]cyclacene (n = 6-14), where TAO-DFT is found to shorten the carbon-carbon bonds bridging between the two annulene ribbons and causes qualitative changes in the calculated infrared spectra. These geometric changes lower the singlet-triplet transition energies and introduce greater ring strain, while individual vibrational modes are observe

SUBMITTER: Hanson-Heine MWD 

PROVIDER: S-EPMC12451658 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature