By applying systematically enlarged multi-configuration Dirac-Fock wavefunction, the transitions for electricdipole allowed （E1） and forbidden （E2, M1 and M2） lines are studied among 4f pair coupling and low-lying...By applying systematically enlarged multi-configuration Dirac-Fock wavefunction, the transitions for electricdipole allowed （E1） and forbidden （E2, M1 and M2） lines are studied among 4f pair coupling and low-lying configurations for singly ionized nitrogen. Most important effects of relativity, electron correlation, the rearrangement of electron density, Breit interaction, and quantum electrodynamic effects are included in the computation. Then, allowed （E1） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋ are obtained and compared with experimental results. Good agreement with available experimental results is found and most of the data of 4f are presented for the first time.展开更多
The design of efficient aggregation-induced emission materials requires an improved understanding of photophysical processes in aggregated materials.Herein,the photophysical behavior of an Au(I)complex(R6)that exhibit...The design of efficient aggregation-induced emission materials requires an improved understanding of photophysical processes in aggregated materials.Herein,the photophysical behavior of an Au(I)complex(R6)that exhibits intense roomtemperature phosphorescence(RTP)in crystals is described.In addition,the photophysical processes related to RTP are discussed based on the structure of the molecular aggregates and the primary structure of the molecule.An extremely efficient S_(0)-T_(n) direct transition is found to occur in the R6 crystal.Furthermore,intermolecular Au-Au interactions and the internal/external heavy-atom effects of Au atoms are demonstrated to enhance the electronic transitions involving intersystem crossing,namely,direct S_(0)-T_(n) excitation,radiative T_(1)-S_(0) transition(phosphorescence),and S_(1)-T_(n) intersystem crossing.Because of the dense molecular packing,both Au-Au interactions and heavy-atom effects play important roles in the crystals.As a result,R6 shows more efficient RTP in crystals than in solution.These insights into the mechanism of highly efficient RTP in Au(I)-complex crystals are expected to advance the development of new luminogens for a variety of sensing and imaging applications.展开更多
基金Project supported by the Foundation of Handan College,China (Grant No. 09005)the National Natural Science Foundation of China (Grant No. 40475007)
文摘By applying systematically enlarged multi-configuration Dirac-Fock wavefunction, the transitions for electricdipole allowed （E1） and forbidden （E2, M1 and M2） lines are studied among 4f pair coupling and low-lying configurations for singly ionized nitrogen. Most important effects of relativity, electron correlation, the rearrangement of electron density, Breit interaction, and quantum electrodynamic effects are included in the computation. Then, allowed （E1） and forbidden （E2, M1 and M2） transition probabilities of 4f for N＋ are obtained and compared with experimental results. Good agreement with available experimental results is found and most of the data of 4f are presented for the first time.
文摘The design of efficient aggregation-induced emission materials requires an improved understanding of photophysical processes in aggregated materials.Herein,the photophysical behavior of an Au(I)complex(R6)that exhibits intense roomtemperature phosphorescence(RTP)in crystals is described.In addition,the photophysical processes related to RTP are discussed based on the structure of the molecular aggregates and the primary structure of the molecule.An extremely efficient S_(0)-T_(n) direct transition is found to occur in the R6 crystal.Furthermore,intermolecular Au-Au interactions and the internal/external heavy-atom effects of Au atoms are demonstrated to enhance the electronic transitions involving intersystem crossing,namely,direct S_(0)-T_(n) excitation,radiative T_(1)-S_(0) transition(phosphorescence),and S_(1)-T_(n) intersystem crossing.Because of the dense molecular packing,both Au-Au interactions and heavy-atom effects play important roles in the crystals.As a result,R6 shows more efficient RTP in crystals than in solution.These insights into the mechanism of highly efficient RTP in Au(I)-complex crystals are expected to advance the development of new luminogens for a variety of sensing and imaging applications.
