4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone,a Nicotine-derived Carcinogenic Nitrosaminoketone (NNK): Three-dimensional Structure

The three-dimensional structure of the carcinogenic nicotine-derived nitrosaminoketone, 4-(methyl-nitrosamino)-l-(3-pyridyl)-l-butanone, has been determined by X-ray crystallographic techniques. The molecule is essentially planar except for the methylnitrosamine group which is oriented at a dihedral angle of 68.7° to the pyridine ring. Molecules pack by way of —HO interactions that involve the —NNO group.     

Recycling of mixed automotive plastics

Mixed plastics from junked autos were homogenized by milling or extrusion, modified by addition of low-molecular-weight low-melt-viscosity polymers, and processed by compression or injection molding. Properties were comparable with high-density polyethylene and common building panel materials.     

量子化学的Gaussian-2理论及其应用与化合物的标准生成烩预测

本文较为全面地综述了Gaussian-1, Gaussian-2(简称G1,G2)理论以及简化的G2 CMP2 ) ,G2 (MP3)理论,将其主要结果进行了比较分析。关于G2理论的应用,除了较为详细地综述了几年来理论在重现实验数据、评价实验数据、预测实验数据及研究化学反应途径等方面的应用外,还结合我仁近期研究结果的主要结论讨论了该理论在研究等电子一等自旋,价层等电一等旋,等旋及非等旋化学反应的能量计算中的应用情况,以及该理论在预测化合物的标准生成蛤方面的应用情况。     

Designing pattern-recognition surfaces for selective adsorption of copolymer sequences using lattice monte carlo simulation

We describe a simulation method to design surfaces for recognizing specific monomer sequences in copolymers. We fix the monomer sequence statistics of the AB copolymers on a surface containing two types of sites and allow the simulation to iterate towards an optimal surface pattern that can recognize and selectively adsorb the sequence in the copolymer. During the simulation the surface pattern is designed by switching identities of two randomly picked sites. For copolymers with less blocky sequences the designed surfaces recognize the correct sequence well when the segment-surface interactions dominate over the intersegment interactions. For copolymers with more blocky sequences recognition is good when the segment-surface interactions are only slightly stronger than the intersegment interactions.     

UV spectral changes from rotational and inversion processes at the nitrogen center in aniline molecules

The decoupling of electrons by nuclear distortion and its influence on the UV spectrum are studied using CNDO/S calculations on aniline type molecules. Spectral changes with respect to the rotational angle of the amine group and the degree of hybridization at the nitrogen atom are investigated. The experimental spectrum is discussed on the basis of calculations performed for a variety of nuclear conformations. In particular, changes of the second (charge transfer) band are considered. INDO calculations of potential curves of aniline for the two degrees of freedom yield barriers of 1.2 kcal/ mole for the nitrogen inversion and of 7.5 kcal/mole for the internal amine rotation at the hybridization angle = 39.35°.