The influence of CH … π interaction on coupling constants across N … H–F hydrogen bond in a substituted T-shaped configuration: a theoretical study

For studying the influence of CH?…?π interaction on coupling constants across N?…?H–F hydrogen bond in a substituted T-shaped configuration, X-benzene⊥(FH?…?pyrazine?…?HF) complexes are chosen as a working model. NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-311++G(d,p) levels. Here, correlations between energetic, geometrical and topological parameters and coupling constants are investigated. The results indicate that direct correlations exist between strength of N?…?H hydrogen bond, electron-donating power of substituents and |^2hJ_N?F|. Also, |^2hJ_N?F| increases as cooperative and synergistic energies become more negative. These behaviours are reversed for ^1hJ_N?H. Due to contradictory behaviours of FC and PSO terms, an irregular trend is observed for ¹J_H?F.     

长棒状T形三组分双亲分子相行为的耗散粒子动力学模拟

采用耗散粒子动力学方法建立了以侧链长度和温度为变量的相图,计算了相关结构参数及每个液晶相对应侧链的有效体积分数,重现了实验上观察到的五边形、六边形柱状相及刚棒在层内位置的有序堆垛层状结构.研究发现,长棒状T形三组分双亲分子相图中的相序列和相结构符合相关报道,并且侧链有效体积分数f L与实验值一致.表明粗粒化模型反映了真实T形分子的主要特性,如分子的拓扑结构、排除体积效应及分相趋势、刚棒液晶基元的长径比和侧链的空间效应.证实了侧链尺寸对主/侧链非线性连接体系的自组装结构及各组成单元的位置分布的重要作用.     

T型微通道内溶胶液滴形成过程

以制备空心玻璃微球的前体溶胶和硅油为原料,采用实验观测和数值模拟的方法,对T型微通道内溶胶乳液形成过程进行研究。基于液滴的受力分析,建立了液滴形成过程的数学模型,探讨了液滴大小的变化规律。研究结果表明:对于给定的物料体系和T型微通道,通过改变两相流量可以有效地控制液滴尺寸;在相同的分散相流量条件下,增大连续相流量可以减小液滴尺寸,但连续相流量大到一定程度后,这种效果逐渐减弱;在给定的连续相流量条件下,分散相流量越大,液滴直径越大;利用数学模型计算出的液滴直径与实验值偏差在10%左右。根据模拟结果和摄像分析,液滴产生过程经历了静态长大和缩颈剥离两个主要阶段。     

T型微混合器内混合强化的数值模拟

为了研究不同混合强化方式对微混合的影响,采用有限元法对T型微混合器内增加壁面非均匀Zeta电势的主动式混合以及嵌入肋板的被动式混合进行了数值模拟.对比分析了3种T型微混合器内流场、速度场和浓度场的分布,并研究了不同T型微混合器内溶液混合效率与Re和Sc之间的关系.研究结果表明,两种溶液的混合效率随着Re和Sc的增加非线性减小,且减小趋势变缓;嵌入肋板的被动式T型微混合器内的混合效率沿水平微通道方向上存在较大的波动;增加壁面非均匀Zeta电势的主动式T型微混合器内的混合效率沿水平微通道方向上的波动较小,且这种波动在高Re或低Sc时会被抑制.Re对混合方式的强化效果也有很大的影响.当Re较小时,增加壁面非均匀Zeta电势的主动式混合能更好地提高溶液的混合效率,但当Re较大时,嵌入肋板的被动式混合的混合效果更好.     

Can BB double bond be as potential proton acceptor: A UB3LYP and UMP2 theoretical study on unusual intermolecular T-shaped XH…π interactions between the triplet state HBBH and HF, HCl, HCN or H2C2

The unusual weak T-shaped XH…π hydrogen bonds are found between the BB double bond of the triplet state HBBH and the acid hydrogen of HF, HCl, HCN and H₂C₂ using UMP2 and UB3LYP methods at 6-311++G(2df,2p) and aug-cc-pVTZ levels. The binding energies follow the order of HBBH…HF > HBBH…HCl > HBBH…HCN > HBBH…H₂C₂, and the hydrogen-bonded interactions in the triplet state complexes HBBH…HX (³B₁) are found to be weaker than those in HCCH…HX and OCBBCO…HX. The analyses of natural bond orbital (NBO) and the electron density shifts reveal that the nature of the T-shaped XH…π hydrogen-bonded interaction is that the lost density from the π-orbital of BB bond is shifted toward the hydrogen atom of HX, leading to the electron density accumulation and the formation of the hydrogen bond. The atoms in molecules (AIM) theory has been also applied to characterize bond critical points and confirm that it is difficult for the ground electronic state of HBBH to be as the hydrogen-bond proton acceptor, perhaps due to the nature of electron-deficient BB double bond.     

SYNTHESIS OF LIQUID CRYSTALLINE COPOLYESTERS WITH T-SHAPED TWO-DIMENSIONAL MESOGENIC UNIT AND CROWN ETHER CYCLE

A novel series of liquid crystalline copolyesters with T-shaped two-dimensional mesogenic unit and crown ether cycle of cis-4,4′-bis(4-hydroxyphenylazo)dibenzo-18-crown-6 was prepared via solution condensation polymerization from 4,4′-(α,ω-hexanedioyloxy)dibenzoyl dichloride(M_1),2-(4′-ethoxyphenyl)hydroquinone(M_2)and cis-4,4′-bis(4- hydroxyphenylazo)dibenzo-18-crown-6(M_3).The molecular weights of copolyesters are not high,and the intrinsic viscosity [η]of copolyesters ranges from 0.29-0.43.The monomer...     

利用手持技术与T形玻璃管探究钠与空气中的氧气反应*

针对钠与氧气反应教学中存在的不足,引入手持技术数字化创新实验,自主设计创新反应装置T形玻璃管以定量探究钠与氧气反应。本研究利用氧气传感器,通过测定密闭体系内氧气含量的变化,帮助学生基于四重表征模型、从定性和定量的角度认识钠与空气中的氧气在室温和加热条件下反应的区别;借助氧气、二氧化碳、湿度等3种传感器从定量的角度探究空气中的二氧化碳与水蒸气对钠的影响,形成对钠与氧气反应的科学认知。     

A 2D coordination polymer with 4*82 topology constructed from a new T -shaped ligand: synthesis,crystal structure and photoluminescence

A cadmium(II) coordination polymer [CdL(H₂O)] (1) (H₂L?=?3,3-bis(carboxymethyl)imidazo[1,2-a]pyridin-2-one) was synthesized under hydrothermal conditions and characterized by X-ray structure analysis. Compound 1 crystallizes in the monoclinic space group P2₁/n with a?=?11.945(2)?Å, b?=?8.0865(16)?Å, c?=?13.114(3)?Å, β?=?91.36(3)°, Z?=?4, and represents a 2D network with the 4*8² topology constructed from combination of metal centers with a T-shaped geometry and ligands with T-shaped structure simultaneously. Compound 1 also exhibits strong photoluminescence at room temperature.     

日本梅花品种的筛选及嫁接技术研究

对引进的23个日本梅花品种的成活率、生长势、着花状况、花色及花期天数等5个指标进行了研究，从中筛选出7个生长性状优良、适合宁波地区推广的日本梅花品种；对选出的品种分别进行“T”字形芽接和切接的嫁接技术研究，总结出一套适合宁波地区操作的日本梅花品种嫁接技术．     

T形RAC短肢剪力墙抗震性能试验与极限承载力分析

通过对4个缩尺比例为1∶2的不同再生粗骨料取代率、不同轴压比的T形再生混凝土(RAC)短肢剪力墙结构模型进行低周反复荷载作用下的抗震性能试验,分析试验所得模型破坏形态、滞回曲线、正负向特征荷载的变化规律。结果表明,T形RAC短肢剪力墙具有良好的抗震性能;同时,随着再生粗骨料取代率的增加,滞回性能等指标逐渐增强,而随着轴压比的增大,各指标逐渐减小。最后,通过试验结果分析,建立了T形RAC短肢剪力墙正截面极限承载力计算公式,并在此基础之上推导了其水平极限承载力计算公式。利用所建公式对4个模型水平极限承载力进行计算,所得结果与试验结果基本吻合,平均误差仅为9.45%。上述结果表明:该公式能够应用于实际T形RAC短肢剪力墙的设计计算之中。