三硝基甲烷键离解能和生成焓的理论计算

采用密度泛函(DFT)四种交换/相关函数(B3LYP、B3P86、B3PW91和PBE0)结合不同的基函数,求得了三硝基甲烷C-NO2键的离解能(BDE),并且通过合理选择参考物硝基甲烷,设计等键等电子对反应,计算了气相三硝基甲烷分子的生成焓(HOF).与实验数据进行比较,PBE0/6-31g*计算出的BDE值最好,误差为-2.1 kcal mol-1;PBE0密度泛函结合带极化函数的6-31g基组得到的HOF值与实验值吻合的最好(误差在0.1 kcal mol-1以内).     

Degradation of Amino-(3-methoxyphenyl)methanephosphonic Acid by Alternaria sp

Alternaria sp. isolated from the surface of carrot ( Daucus carota ) seeds appeared to be able to degrade amino-(4-methoxyphenyl)-methanephosphonic acid using it as a sole source of carbon, nitrogen, and phosphorus for growth.     

Bond pricing under a Markovian regime-switching jump-augmented Vasicek model via stochastic flows

In this article, we shall explore the state of art of stochastic flows to derive an exponential affine form of the bond price when the short rate process is governed by a Markovian regime-switching jump-diffusion version of the Vasicek model. We provide the flexibility that the market parameters, including the mean-reversion level, the volatility rate and the intensity of the jump component switch over time according to a continuous-time, finite-state Markov chain. The states of the chain may be interpreted as different states of an economy or different stages of a business cycle. We shall provide a representation for the exponential affine form of the bond price in terms of fundamental matrix solutions of linear matrix differential equations.     

Paradigms and Paradoxes: Electronegativity and Bond Energies—Living Legacies of Linus and Lee

In this paper we will discuss Pauling's classic Eq. (1) that relates bond energies, "D," and electronegativities, "x." Recast to be applicable to enthalpies of formation and reaction, we apply it to the study of hydrogenolysis reactions of dienes, diynes, and alkanes, halogenolysis reactions (with chlorine, bromine, and iodine) and metathetical reactions of organosulfur species (sulfides, sulfoxides, and sulfones). It is with great regret that this equation is found wanting.     

Vergleichbare Kraftfelder vieratomiger Formylverbindungen

Comparable force fields for HCOO^–, HFCO, HClCO and HDCO have been calculated on the basis of internal coordinates. Linear relations between (i) the carbonyl bond order and the carbonyl stretching force constant, (ii) the sum of the three in-plane bending force constants and the hydrogen out-of-plane force constantf , (iii) a combination of orbital electronegativities andf , have been obtained. The observed in-plane vibrational frequencies have been calculated with an average error of 6.3 cm^–1 or 0.4%.

     

Semiempirical versusab initio calculations of molecular properties

A comparative study of the structural parameters in some strained spirohydrocarbons is presented. The theoretical values provided by the STO-3G, MINDO/3 and IMOA methods are in reasonable agreement with each other and with available experimental data offering thus a posteriori justification of the employed approximate schemes.     

应用键轨道连接矩阵方法预测烷烃折光率.

应用键轨道连接矩阵方法提取结构参数PX1CC和PX1CH， 并用于建立预测烷烃折光率的QSPR模型．该模型不仅预测精度较高(其误差仅为0.0048)，而且模型中采用的参数表达了直接与分子的折光能力相关的结构信息(即烷烃分子中电子被极化的能力)．此参数提取简单，既具备拓扑指数简单、易算，物理意义明确．     

The bond force constants and elastic properties of boron nitride nanosheets and nanoribbons using a hierarchical modeling approach

A hierarchical approach bridging the atomistic and nanometric scales is used to compute the elastic properties of boron nitride nanosheets and nanoribbons, examining the effect of sheet size, aspect ratio and anisotropy. The approach consists in obtaining the bond force (force field) constants by dedicated computations based on density functional theory (DFT) and using such constants as input for larger scale structural models solved by finite element analysis (FEA). The bond force constants calculated by DFT are 616.9 N/m for stretching, 6.27×10⁻¹⁹ Nm/rad² for in-plane rotation and 1.32×10⁻¹⁹ Nm/rad² for dihedral rotation. Using these constants, the elastic properties of boron nitride nanosheets and nanoribbons predicted by FEA are almost independent of the sheet size, but strongly dependent on their aspect ratio. The sheet anisotropy increases with increased aspect ratio, with nanoribbons of aspect ratios of 10 exhibiting a ratio of elastic moduli along both in-plane directions of 1.7.