WebFeb 3, 2014 · The ground-state electronic structures of these species were tunable by substituent effects, with two of them as closed-shell singlets and one of them as an open-shell singlet in the solid state. The excited state of the latter is thermally accessible, indicated by EPR and SQUID measurements. WebOct 7, 2024 · Most organic semiconductors have closed-shell electronic structures, however, studies have revealed open-shell character emanating from design paradigms …
Reactivities of singlet oxygen: open-shell or closed-shell?
WebA Study of Closed vs. Open Shell Transition Metal Porphyrin Complexes Transition metals play a critical role in a myriad of biological processes. Their ions and complexes serve as … WebJun 24, 2024 · This work explores the reactivity of singlet oxygen with respect to two typical reactions: cycloaddition to anthracene and excitation energy transfer (EET) to a carotenoid using diabatic states with multistate density functional theory (MSDFT). Noticeably, the degenerate state 1Δg has distinct open- … health net forms
Open-shell Donors and Closed-shell Acceptors in Organic …
WebThe closed-shell singlet configuration (1A1) is the ground state of the phenyloxenium ion 1, with a computed adiabatic energy gap of 22.1 kcal/mol to the lowest-energy triplet state (3A2). Open-shell singlet configurations (1A2, 1B 1, 1B2, 21A1) are significantly higher in energy (>30 kcal/mol) than the closed-shell singlet configuration. WebApr 16, 2014 · The stable ground state, however, is a clear indication of the closed shell singlet ground state. As can be seen from Fig. 2 the stability of closed shell ground state depends on three factors, the number of benzene rings, the geometry of edges and the molecular shape. WebJul 21, 2024 · In its closed-shell singlet state, the positively charged and antiaromatic cyclopentadienyl cation strongly interacts with electron-donating substituents, such as NH 2, OH, F, CH 3, and NO, but does not interact with electron-withdrawing groups, which orient themselves in such a position to diminish or fully avoid interaction with the π system ... good clothing line name ideas