An electronic structure investigation of the BNO-BON-NBO system

The potential energy hypersurface of the ground triplet states of the BNO-BON-NBO system has been investigated using traditional ab initio electronic structure theory. The molecules studied have the molecular formula BON and include three linear and three angular species, and two transition states for the isomerization of an angular N-B-O to an angular B-O-N and a linear B-NO, respectively. All stationary points on the BNO-BON-NBO isomerization potential energy surface have been characterized employing UMP2, UMP4, and Gaussian-2 (G2) theory with the 6-311G(d), 6-311G(2d), and TZ2P basis sets. The isomerization for an angular N-BO to the linear B-NO has a lower energy barrier than that of the former to an angular B-ON. Energetics are presented with G2 energies. Two sets of resonance structures for both bent B-NO (boron nitrosyl) and B-ON (boron isonitrosyl) were proposed and the bonding in the two species was analyzed. For the purpose of comparison, the density functional theory based hybrid methods B3LYP/6-311G(d) and B3LYP/TZ2P have also been applied to both geometry optimization and single-point calculations. It is found that the B3LYP prediction of the nature of the linear B-O is contradictory to that made by all MPn(n = 2 and 4) calculations. The cause for this contradiction is discussed.     

双核银络合物[Ag_2(dppm)_2(Py)_2(μ-Cl)]ClO_4的合成与结构

二-(二苯基膦)甲烷(dppm)是一种易与金属形成多核络合物的有机膦配体。我们用dppm作为配体合成了一系列银的多核络合物,并对其结构进行了研究。本文报导了其中一个双核化合物[Ag_2(dppm)_2(Py)_2(μ-Cl)]ClO_4的合成及晶体结构、分子结构的测定。     

Hydrothermal synthesis and crystal structure of a layered vanadium oxide with an interlayer metal coordination complex: [Co(phen)3][V10O26]·H2O

A novel compound, [Co(phen)₃][V₁₀O₂₆]·H₂O, was hydrothermally synthesized and characterized by single-crystal X-ray diffraction. This compound crystallizes in the orthorhombic space group Ccca with a=13.447(3), b=29.936(6), c=23.252(5) Å, V=9360(3) Å³, Z=8 and R=0.0285. Data were collected on a Rigaku R-AXIS RAPID IP diffractometer at 293 K in the range of 1.36<θ<24.99°. The structure of the compound consists of vanadium oxide layers, which are built up from the infinite VO₄ chains by corners and edges sharing. The [Co(phen)₃]²⁺ complexes occupy the interlayer space and contact each other via π−π stacking interactions of the phen groups to form infinite one-dimensional chains.     

Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism

Herein, we present results from MD simulations of the Michaelis complex formed between the B. cereus zinc-beta-lactamase enzyme and benzylpenicillin. The structural and dynamical effects induced by substrate-binding, the specific role of the conserved residues, and the near attack conformers of the Michaelis complex are discussed. Quantum chemical methods (HF/6-31G* and B3LYP/6-31G*) are also applied to study the hydrolysis reaction of N-methylazetidinone catalyzed by a monozinc system consisting of the side chains of the histidine residues (His86, His88, and His149) complexed with Zn-OH and the side chains of Asp90 and His210. From this model system, we built molecular-mechanics representations of the prereactive complex and transition state configurations docked into the active site. Linear-scaling semiempirical calculations coupled with a continuum solvent model were then performed on these static models. We propose that the experimental rate data for the B. cereus enzyme is compatible with a one-step mechanism for the hydrolysis of beta-lactam substrates in which His210 acts as a proton donor.     

On a Damped Vibration Problem Involving p-Laplacian Operator: Fast Homoclinic Orbits

In this paper, we deal with the nonlinear second-order differential equation with damped vibration term involving p-Laplacian operator. Of particular interest is the resolution of an open problem. An interesting outcome from our result is that we can obtain the fast homoclinic solution with general superlinear growth assumption in suitable Sobolev space. To our knowledge, our theorems appear to be the first such result about damped vibration problem with p-Laplacian operator.     

On the Sixth Power Mean of the Two-term Exponential Sums

Acta Mathematica Sinica, English Series - The main purpose of this article is to study the calculating problem of the sixth power mean of the two-term exponential sums, and give an interesting...     

Invariability of Trivial Extensions of Tilted Algebras Under Stable Equivalences

As a sequel to [8], we investigate here the behaviour of thetrivial extensions of tilted algebras under stable equivalence.It will be shown that if a finite-dimensional symmetric algebra is stably equivalent to the trivial extension of a tilted algebraB, then is the trivial extension of some tilted algebra A whichhas the same type as B.     

Luikov equations applicable to sublimation-drying

Present paper presents a derivation of Luikov equations applicable to sublimation-drying. The physical situation and transfer mechanism are elucidated clearly. The coefficients appearing in Luikov equations are given in a more explicit way. Some formulation mistakes in recent publications are indicated.

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Anwendung der Luikov-Gleichungen auf die Sublimationstrocknung

Zusammenfassung Die Untersuchung bezieht sich auf eine Ableitung der Luikov-Gleichungen, mittels deren sich der Vorgang der Sublimationstrocknung analysieren läßt. Physikalische Anfangssituation und Austauschmechanismen werden klar herausgestellt und die in den Luikov-Gleichungen auftretenden Koeffizienten in expliziter Weise angegeben. Ferner erfolgt Hinweis auf Formulierungsfehler in jüngeren Veröffentlichungen.

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Nomenclature C M _v/V _f, concentration of vapor, kg/m³ - c _pv specific heat of vapor at constant pressure, J/kg K - c _pw specific heat of adsorbed water at constant pressure, J/kg K - c _s specific heat of solid skeleton, J/kg K - C _s M _s/V _f, concentration of solid skeleton, kg/m³ - C _w M _w/V _f, concentration of adsorbed water, kg/m³ - f V _w/V _f, volumetric fraction of adsorbed water - j _F mass flux of vapor by diffusion (Fick) transfer, kg/m² s - j _D mass flux of vapor by filtration (Darcy) transfer, kg/m² s - j _v total mass flux of vapor, kg/m² s - k permeability, m² - M _s mass of solid skeleton, kg - M _v mass of vapor in pores, kg - M _w mass of adsorbed water, kg - P pressure, Pa - q heat flux, W/m² - R gas constant, J/kg K - T temperature, K - V _f volume of the framework of porous medium, m³ - V _v volume of vapor in porous medium, m³ - V _w volume of the absorbed water, m³ Greek symbols /(c _p), effective thermal diffusivity, m²/s - _m effective vapor diffusivity in porous medium, m²/s - _p R T /, Luikov pressure diffusivity, m²/s - +f, porosity of the porous medium - effective thermal conductivity of porous body, W/m K - dynamic viscosity of vapor, kg/m s - kinematic viscosity, m²/s - Ck/=k/, Luikov filtration motion coefficient, s - V _v/V _f, volumetric fraction of vapor - density of absorbed water, kg/m³ - (c _p) M _v c _pv+M _s c _s+M _w c _pw /V _f=Cc _pv+C _s c _s+fc _pw, effective product of density and specific heat of humid porous body, J/m³K