We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-accep...We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures. The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper- polarizability. Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories： the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing. On the whole, the first hyperpolarizabilities of these studied chromophores are the monotonic functions of BLA along the direction of dipole moments. Therefore, the first hyperpolarizability of these 1D chromophores can be preliminarily evaluated in terms of the development of BLA without a rigorous computation. In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry.展开更多
A new series of hydrogen bonding-driven heterodimers have been self-assembled in chloroform from hydrazide-based monomers. Additional intermolecular donor-acceptor interaction between the electron-rich bis（p-phenylen...A new series of hydrogen bonding-driven heterodimers have been self-assembled in chloroform from hydrazide-based monomers. Additional intermolecular donor-acceptor interaction between the electron-rich bis（p-phenylene）-34-crown-10 unit and the electron-deficient naphthalene diimide unit has been utilized to increase the stability of the dimmers, and pronounced cooperativity of the two discrete non-covalent forces to stabilize the dimer has been revealed by the quantitative ^1H （2D） NMR and UV-Vis experiments.展开更多
A new amorphous small-molecule material, in which the electron-donating carbazole units are connected to the backbone by flexible side chains, has been synthesized and utilised in the photovoltaic（PV） field. This ma...A new amorphous small-molecule material, in which the electron-donating carbazole units are connected to the backbone by flexible side chains, has been synthesized and utilised in the photovoltaic（PV） field. This material exhibits the amorphous feature, higher thermal stability and good film forming ability. The influence of the heat-treatment on the morphology and the performance of PV devices were studied. Eventually, a relatively high photovoltaic conversion efficiency was achieved. At the same time, the PV device displayed an ideal open-circuit voltage（over 1 V） which is very close to the upper limit of its theoretical value.展开更多
有机室温磷光(room temperature phosphorescence,RTP)材料凭借制备简单、类型丰富、毒性低等特点,以及在显示、传感、生物成像等方面广阔的应用前景而备受关注.一般的有机RTP材料,其磷光寿命<10 ms,而具有长寿命(τ>100 ms)有机...有机室温磷光(room temperature phosphorescence,RTP)材料凭借制备简单、类型丰富、毒性低等特点,以及在显示、传感、生物成像等方面广阔的应用前景而备受关注.一般的有机RTP材料,其磷光寿命<10 ms,而具有长寿命(τ>100 ms)有机RTP材料其磷光衰减过程裸眼可见,因而具有更广阔的应用前景.本文总结了近年来兼具高效率和长寿命有机RTP材料的分子设计策略,包括引入重原子、形成主-客体材料、构筑H聚集、形成氢键和设计成DonorAcceptor(D-A)结构.展开更多
The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe bond in Re_2Cp_2(PF_3)_4Xe with bridging Xe are calculated to be higher than that in Re Cp(CO)_2Xe...The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe bond in Re_2Cp_2(PF_3)_4Xe with bridging Xe are calculated to be higher than that in Re Cp(CO)_2Xe, Re Cp(CO)(PF_3)Xe and Re Cp(PF_3)_2Xe with terminal Xe. The interaction between two Re Cp(PF_3)_2 fragments provides an additional contribution for the stability of bridging Re–Xe–Re bond. Besides, the Re_2Cp_2(PF_3)_4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF_3. As the terminal Re–Xe bond was found to exist in experiments, the more stable bridging Re–Xe–Re bond might be existent under similar or even milder condition.展开更多
基金the National Natural Science Foundation of China (20573114)the MOST projects of 2004CB720605and 2006DFA403020
文摘We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures. The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper- polarizability. Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories： the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing. On the whole, the first hyperpolarizabilities of these studied chromophores are the monotonic functions of BLA along the direction of dipole moments. Therefore, the first hyperpolarizability of these 1D chromophores can be preliminarily evaluated in terms of the development of BLA without a rigorous computation. In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry.
基金Project supportecl by the National Natural Science Foundation of China （Nos. 20321202. 20332040. 20425208）. Dedicated to Professor Xikui Jiang on the occasion of his 80th birthday.
文摘A new series of hydrogen bonding-driven heterodimers have been self-assembled in chloroform from hydrazide-based monomers. Additional intermolecular donor-acceptor interaction between the electron-rich bis（p-phenylene）-34-crown-10 unit and the electron-deficient naphthalene diimide unit has been utilized to increase the stability of the dimmers, and pronounced cooperativity of the two discrete non-covalent forces to stabilize the dimer has been revealed by the quantitative ^1H （2D） NMR and UV-Vis experiments.
基金The work was supported by the Ministry of Sci- ence and Technology of China （No.2013CB834603） and the National Natural Science Foundation of China （No.21173053 and No.21433005）.
基金the National Basic Research Program of China，the National Natural Science Foundation of China，the Project of Swedish Research Council
文摘A new amorphous small-molecule material, in which the electron-donating carbazole units are connected to the backbone by flexible side chains, has been synthesized and utilised in the photovoltaic（PV） field. This material exhibits the amorphous feature, higher thermal stability and good film forming ability. The influence of the heat-treatment on the morphology and the performance of PV devices were studied. Eventually, a relatively high photovoltaic conversion efficiency was achieved. At the same time, the PV device displayed an ideal open-circuit voltage（over 1 V） which is very close to the upper limit of its theoretical value.
文摘有机室温磷光(room temperature phosphorescence,RTP)材料凭借制备简单、类型丰富、毒性低等特点,以及在显示、传感、生物成像等方面广阔的应用前景而备受关注.一般的有机RTP材料,其磷光寿命<10 ms,而具有长寿命(τ>100 ms)有机RTP材料其磷光衰减过程裸眼可见,因而具有更广阔的应用前景.本文总结了近年来兼具高效率和长寿命有机RTP材料的分子设计策略,包括引入重原子、形成主-客体材料、构筑H聚集、形成氢键和设计成DonorAcceptor(D-A)结构.
基金supported by the National Natural Science Foundation of China (21273093, 21301041, 51476049)the Natural Science Foundation of Heilongjiang Province of China (B201409)the Doctoral Scientific Research Foundation of Harbin University of Commerce (13DL019)
文摘The bridging Re–Xe–Re bond with a remarkable stability is firstly predicted. The average binding energies for Re–Xe bond in Re_2Cp_2(PF_3)_4Xe with bridging Xe are calculated to be higher than that in Re Cp(CO)_2Xe, Re Cp(CO)(PF_3)Xe and Re Cp(PF_3)_2Xe with terminal Xe. The interaction between two Re Cp(PF_3)_2 fragments provides an additional contribution for the stability of bridging Re–Xe–Re bond. Besides, the Re_2Cp_2(PF_3)_4Xe isomers with bridging Xe are also stable in energy than the isomers with bridging PF_3. As the terminal Re–Xe bond was found to exist in experiments, the more stable bridging Re–Xe–Re bond might be existent under similar or even milder condition.
