منابع مشابه
Conformational analysis of singlet-triplet state mixing in Paternò-Büchi diradicals.
Conformational dependence of spin-orbit coupling (SOC) in flexible Paternò-Büchi (PB) diradicals has been studied with high-level ab initio methods using both (i) one-electron spin-orbit Hamiltonian with parametrized (effective) nuclear charges in conjunction with a state-averaged MCSCF wave function as implemented by Robb in Gaussian 98 and (ii) complete one- and two-electron SOC with a fully ...
متن کاملSimultaneous Observation of Triplet and Singlet Cyclopentane-1,3-diyl Diradicals in the Intersystem Crossing Process
Department of Chemistry, Graduate School of Science, Hiroshima University, 1-3-1 Kagamiyama, Higashi-hiroshima, Hiroshima 739-8526, Japan. Japan Science and Technology Agency (JST)-CREST, K’s Gobancho, 7, Gobancho, Chiyoda-ku, Tokyo 102-0076, Japan. Department of Materials Science and Engineering, Graduate School of Science and Technology, Kyoto Institute of Technology, Matsugasaki Gosyo Kaidoc...
متن کاملToward parameterization of spin-orbit coupling in triplet organic diradicals separated by a partially conjugated spacer
Ab initio computations were carried out to map singlet-triplet spin-orbit coupling (SOC) matrix elements onto the complete conformational space of four triplet organic 1,3 and 1,4 diradicals. The previously postulated conformational dependence of SOC in simple diradicals based on the “sine”, or “90-degree rule” was shown not to be satisfactory for quantitative estimates. Based on the analysis o...
متن کاملSinglet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
The spin-flip approach has been applied to calculate vertical and adiabatic energy separations between low-lying singlet and triplet states in diradicals. The spin-flip model describes both closedand open-shell singlet and ~low-spin! triplet states within a single reference formalism as spin-flipping, e.g., a→b , excitations from a high-spin triplet (M s51) reference state. Since both dynamical...
متن کاملSinglet-triplet energy gaps for diradicals from particle-particle random phase approximation.
The particle-particle random phase approximation (pp-RPA) for calculating excitation energies has been applied to diradical systems. With pp-RPA, the two nonbonding electrons are treated in a subspace configuration interaction fashion while the remaining part is described by density functional theory (DFT). The vertical or adiabatic singlet-triplet energy gaps for a variety of categories of dir...
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ژورنال
عنوان ژورنال: Chemical Communications
سال: 1996
ISSN: 1359-7345,1364-548X
DOI: 10.1039/cc9960001919