Lewis acid-base adducts of zwitterionic alkali metal methanides and silanides with BH3

The synthesis, structures and spectroscopic properties of M(MeOCH₂CH₂OMe₂Si)₃CBH₃ (M-1-BH₃) and M(MeOCH₂CH₂OMe₂Si)₃SiBH₃ (M-2-BH₃) (M?=?Li, Na, K) derived from reactions of BH₃ with the alkali metal zwitterions [M(MeOCH₂CH₂OMe₂Si)₃C] (M-1) and [M(MeOCH₂CH₂OMe₂Si)₃Si] (M-2) (M?=?Li, Na, K), resp., are reported. X-ray analysis and DFT calculations reveal discrete zwitterionic structures with the octahedral alkali metal cations rigidly locked and charge separated from the BH₃ units via pendant donors groups. Solution experiments with the hydride acceptors B(C₆F₅)₃ and [Ph₃C]₂[B₁₂C₁₂] indicate that Na-1-BH₃ can donate hydrides to form cations of formula [Na(MeOCH₂CH₂OMe₂Si)₃CBH₂]⁺.     

柚皮素/β-环糊精超分子体系的包合行为

本文采用超声法制备了柚皮素（NAR）与β-环糊精（βCD）的包合物.粉末-X射线衍射（XRD）和红外吸收光谱（IR）测定均表明形成的包合物具有不同于主客体的新的结构性质.¹H NMR与ROESY核磁共振（NMR）实验表明NAR以苯环端从βCD的宽口端进入，并形成稳定的超分子包合物.量子化学计算分析NAR/βCD包合物的形成过程表明，驱动力源于焓驱动与氢键弱相互作用力；能隙和结合能分析得到的最优包合模式与NMR研究结果一致；ONIOM分层计算验证了上述结果.分子对接模拟出的最优包合模式也与量子化学计算、NMR的分析结果吻合.本文获取了清晰的NAR/βCD包合物构型及其形成机理，为该超分子药物的定量构效关系研究提供了理论参考.     

Anomalous electronic transport in quasicrystals and related complex metallic alloys

We analyse the transport properties in approximants of quasicrystals α-AlMnSi, 1/1-AlCuFe and for the complex metallic phase λ-AlMn. These phases present strong analogies in their local atomic structures and are related to existing quasicrystalline phases. Experimentally, they present unusual transport properties with low conductivities and a mix of metallic-like and insulating-like characteristics. We compute the band structure and the quantum diffusion in the perfect structure without disorder and introduce simple approximations that allow us to treat the effect of disorder. Our results demonstrate that the standard Bloch–Boltzmann theory is not applicable to these intermetallic phases. Indeed their dispersion relations are flat, indicating small band velocities, and corrections to quantum diffusion, which are not taken into account in the semi-classical Bloch–Boltzmann scheme, become dominant. We call this regime the small velocity regime. A simple relaxation time approximation to treat the effect of disorder allows us to reproduce the main experimental facts on conductivity qualitatively and even quantitatively.     

Crystal structure and DFT calculations of methanol {E-N′-(2-hydroxybenzlidene)benzohydrazido}dioxidomolybdenum (VI) complex

The crystal and molecular structure of methanol {E-N′-(2-hydroxybenzlidene)benzohydrazido}dioxidomolybdenum (VI) was determined by single crystal X-ray diffraction. B3LYP/DZP basis set theoretical calculations nicely reproduce the X-ray experimental geometry. The obtained results are discussed in connection with the electronic and structural properties of the compound.     

Formation and dissociation of protonated cytosine–cytosine base pairs in i-motifs by ab initio quantum chemical calculations

Formation and dissociation mechanisms of C-C＋ base pairs in acidic and alkaline environments are investigated, employing ab initio quantum chemical calculations. Our calculations suggest that, in an acidic environment, a cytosine monomer is first protonated and then dimerized with an unprotonated cytosine monomer to form a C-C＋ base pair; in an alkaline environment, a protonated cytosine dimer is first unprotonated and then dissociated into two cytosine monomers. In addition, the force for detaching a C-C＋ base pair was found to be inversely proportional to the distance between the two cytosine monomers. These results provide a microscopic mechanism to qualitatively explain the experimentally observed reversible formation and dissociation of i-motifs.     

The first principles investigation of ferrite magnetic response with mismatch stress

The quasi-ferrite model is proposed and an appropriate PBE exchange functional with the spin density functional theory(SDFT) is selected for the calculation of the relation between magnetic moment and residual stress in ferrite using a quantum mechanics code. The relationship between ferrite magnetism and the carbon content is determined,and then a ferrite interstitial solid solution(ISS) model in a low carbon concentration state is replaced with an α- Fe model in the case of majority magnetic calculation. The band structure of the loaded-Fe is compared with that of the unloaded α-Fe. The comparison shows that the energy of Fe atomic 3d orbital changes a little,while the energy of electron orbital of iron core below 3d almost keeps unchanged. The relationship between the magnetic moment and the stress appears intermittent due to the Bragg total reflection. The change in the magnetic moment due to lattice mismatch is much larger than that caused by mechanical loading.     

基于前推回代法和牛顿拉夫逊法的配电网潮流计算

针对牛顿拉夫逊法计算潮流时对节点电压初值的要求高的缺点,结合配电网为放射状网络的特征,提出基于前推回代法和牛顿拉夫逊法的配电网潮流计算,利用前推回代法第一次迭代的结果作为牛顿拉夫逊法的初值,能够满足牛顿拉夫逊法对初值的要求,且具有良好的收敛速度。最后,应用实例证明基于前推回代法和牛顿拉夫逊法的配电网潮流计算迭代次数少,收敛性好。     

多枚红外诱饵弹运动轨迹仿真

对于载机连续发射多枚红外诱饵弹的运动轨迹进行了仿真。首先考虑无动力燃烧型诱饵弹在发射后因为燃烧而导致质量损失的因素,建立了诱饵弹运动轨迹递归迭代计算模型,然后运用此模型计算了不同条件下的多枚诱饵弹发射后的运动轨迹,最后利用可视化技术对载机平台发射多枚诱饵弹的场景进行了可视化仿真。     

非全视场条件下目标红外发射率的测试和计算

非全视场条件下测试物体辐射特性时,背景干扰是影响其准确性的最关键因素。根据普朗克辐射定律,通过方法研究和公式推导消除背景干扰,建立了非全视场条件下目标辐射特性的测试和计算方法。在此基础上,采用SR-5000N 光谱辐射计,在全视场和非全视场两种模式下开展铝板和碳纳米管(MWCNTs)复合涂层的红外光谱发射率测试实验,进一步验证该测试计算方法的有效性。结果表明,在非全视场条件下,尤其在测定高发射率目标时,该方法得到的样品红外发射率与全视场条件下的测试结果数据较为一致,可基本反映样品的真实光谱特性,有效解决了视场大小对目标辐射特性测试的局限,拓展其应用领域。