Abstract
The intermediates of hypothetical photochemical reactions that accompany the quenching of the 3C60* triplet state by triplet oxygen are studied by the (U)PBE0 quantum-chemical method. The diradical C60-O-O formed from 3O2 and photoexcited buckminsterfullerene 3C60* is characterized by a negative binding energy −1.11 eV (with respect to C60 and 3O2), the singlet-triplet splitting ΔEST of 0.07 eV, and the dipole moment of 3.2 D at the equilibrium internuclear separations 1.522 A (CO) and 1.294 A (OO). Its decay produces 1O2. The formation of a dioxetane circle lowers the energy by 0.8 eV. The ground-state energy of diketone C58(C=O)2 is 2.0 eV lower than the energy of C60-O-O. The metastable centrosymmetric diradical C60-C60, formed upon ineffective light absorption by clusters (C60)N, has a single interpolyhedral C-C bond (1.657 A). Its triplet state T1 lies 0.16 eV higher than the S1 singlet. The S1 → S0 relaxation leads to the formation of a stable C60-C60 dimer with a shorter (1.584 A) bis-single exothermic (+0.24 eV) bond of polyhedra. The photoexcited C60-C60 dimer is able to form isomeric metastable diradicals C60-C60-O-O.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
