Crystal structure and rotational barrier of octakis(bromomethyl)naphthalene

Octakis(bromomethyl)naphthalene (4) adopts in the crystal a chiral conformation with a helical central naphthalene core and the bromomethyl groups disposed in an alternate up-down "in" arrangement. According to MM3 calculations, this conformation is less stable than the corresponding all alternated "out" form, while B3LYP/LANL2DZ calculations suggest the opposite stability order. The topomerization barrier (16.0 kcal mol(-1)) is ascribed to an enantiomerization process requiring 180 degrees rotation of all the bromomethyl groups and reversal of the helical sense of the naphthalene core.     

Metrische Eigenschaften der Curven dritter Ordnung mit einem Doppelpunkt

Ohne Zusammenfassung     

KMgF3:Ni2+晶体的占位、局部结构、吸收光谱和顺磁g因子的统一解释

利用完全对角化方法和强场耦合方案,采用半自洽场(semi-SCF)自由Ni2+的d轨道模型和Ni2+-6X-(x=F,Cl,Br,I)络合物的μ-κ-α模型研究,建立了含有过渡族金属离子的晶体的局域结构与吸收光谱和顺磁g因子之间的定量关系,对KMgF3:Ni2+晶体的占位、局域结构、吸收光谱和顺磁g因子作出了统一解释,预测了KMgF3:Ni2+晶体的光谱精细结构.所得理论计算结果与实验值符合得很好.     

Local and global bifurcations in magnetic resonance force microscopy

Nonlinear Dynamics - The focus of this paper is on the investigation of local and global bifurcations in a continuum mechanics-based resonator model proposed for measurement of electron spin via...     

In situ determination of refractive index and size of Bacillus spores by light transmission

Light-extinction measurements in the wavelength range of 400 to 1000 nm are performed in situ on Bacillus subtilis endospores during heat-shock-induced activation. Simultaneous information on particle size and refractive indices during activation is calculated from the transmission spectra by use of the Gaussian ray approximation of anomalous diffraction theory. During activation the refractive index of the core decreases from 1.51 to 1.39, and the size increases from 0.38 to 0.6 microm.