新型含酚羟基Schiff碱化合物的比色阴离子传感器

设计合成了一种含酚羟基Schiff碱类受体1-羟基-4-氯-二苯甲酮-2,4-硝基苯腙受体分子1.利用紫外-可见吸收光谱、荧光光谱考察了其与AcO -,H2PO4-,F-,Cl-,Br-,I-等阴离子的作用.当加入AcO -,F-和H2PO4-时,导致紫外光谱的可见光区明显变化(大约130nm红移),同时伴随着从亮黄色到粉红色的“裸眼”颜色变化.通过在DMSO-d6核磁滴定实验进一步研究了探针1和F-相互作用的本质.     

Density functional theory calculations of photophysical properties of linear 2, 7-carbazole derivatives as solar cell materials

A theoretical study has been performed to explore the optical and electronic properties on a series of linear 2, 7-carbazole derivative (PCDTBT) by introducing vinyl (v) as linkage and/or benzene (B) as end-capped group for solar cell materials. The PBE0/6-31G(d) method was employed to calculate the frontier molecular orbital (FMO) and energy gap of all derivatives. The values of energy gap change less than 0.28?eV depending on v as linkage and/or B as end-capped group. The absorption spectra was evaluated using the TD-PBE0/6-31?+?G(d,p) level on the basis of the optimized geometries. The absorption spectrum has a red shift along with the increasing of molecular chain. The results of ionization potential (IP), electron affinity (EA), and reorganization energy (λ) reveal that, v as linkage and/or B as end-capped group both lead to the increase of charger transfer rates for PCDTBT. Moreover, v as linkage and/or B as end-capped group have slight effects on the stability property of PCDTBT.     

声子和杂质对三角束缚势量子点量子比特性质的影响

本文以含有类氢杂质的三角束缚势量子点为基础,应用Pekar变分方法,电子与体纵光学声子强耦合的条件下得出了电子的基态和第一激发态的本征能量及基态和第一激发态的波函数,量子点中这样的二能级体系可作为一个量子比特.讨论了能量与库仑结合参数,耦合强度,受限长度以及极角的变化关系.     

A tentative method for assigning the configuration of a triaxial nuclei in TRS

A tentative method based on the principle of minimum energy is put forward for assigning the reasonable configuration of a triaxial nucleus in TRS. This method is proved by the TSD of ¹⁶⁷Lu nucleus that has been calculated previously by TRS.     

Theoretical study of thiourea derivatives as chemosensors for fluoride and acetate anions

The different interactions between a chemosensor,1-(naphthalen-2-yl)-3-(6-nitrobenzothiazol-2-yl)-thiourea(1),and F-,acetate(AcO-),Cl-,and Br-anions have been investigated theoretically at the B3LYP/6-31+G(d,p) level with the basis set superposition error(BSSE) correction.It was found that the high selectivity of compound 1 for F-can be ascribed to the ability of the anion to deprotonate the N-H fragment of the host sensor,while the chemosensor also has a strong affinity for AcO-by virtue of the formation of a hydrogen-bonded complex.Intramolecular charge transfer(ICT) causes the colorimetric signaling of compound 1 after interaction with F-/AcO-.A study of substituent effects suggested that the O/NH-and O/S-substituted derivatives are also expected to be promising candidates for chromogenic F-/AcO-chemosensors.     

The effects of the magnetopolaron on the energy gap opening in graphene

The magnetopolaron is formed via electron-acoustic deformation phonon coupling in the presence of a magnetic field in monolayer graphene. We find that an energy gap (EG) is opened due to the electron-phonon coupling. Both linear and square-root forms for the dependence of the EG on the magnetic field are obtained, which are in agreement with experimental measurements. Furthermore, we suggest that the EG can be estimated through observing the variation of Fermi velocity in cyclotron resonance experiments. The relation of the EG with the Debye cut-off wavenumber is also discussed.     

BL-代数的(∈,∈∨q)-模糊素滤子

利用模糊拓扑中模糊点重于和属于模糊集的概念研究模糊逻辑代数结构,在BL-代数中引入(∈,∈∨q)-模糊素滤子的概念并研究其性质.获得了BL-代数中(∈,∈∨q)-模糊素滤子的若干等价刻画,讨论了BL-代数中素滤子与(∈,∈∨q)-模糊素滤子间的关系,考察了BL-代数中(∈,∈∨q)-模糊素滤子的同态性质,证明了BL-代数中(∈,∈∨q)-模糊素滤子的同构(同态)像(原像)仍为(∈,∈∨q)-模糊素滤子这一结论.     

Synthesis of Schiff Base Bearing Phenolic Hydroxy Group and Its Anion Recognition

A new anion receptor bearing phenolic hydroxy group based on 3,5-ditertbutylsalicylaldehyde-p-nitrophenylhydrazone (1) was designed and synthesized. Upon addition of AcO^- and F^-, the receptor exhibited visible color changes from deep yellow to purple. However, no obvious color changes were observed on addition of the other anions tested (H₂PO₄^-, Cl^-, Br^-, I^-). The binding properties of the receptor with anions such as AcO^- and F^- were investigated by UV-Vis and fluorescent titrations. The result indicated that the receptor 1 had a higher affinity to AcO^- and F^- and a 1:1 host-guest complex was formed through H-bond interactions between 1 and anions.