哌啶分子轴向和赤道构象的量子计算

发布时间：2018-06-18 23:57

  本文选题：哌啶 + 激发态　； 参考：《中南民族大学学报(自然科学版)》2017年03期

【摘要】：利用Gaussian 03软件对哌啶分子轴向构象和赤道构象进行了量子计算,首先,采用Hartree-Fock(HF)方法,在6-311++G(d,p)高精度基组水平上获得了两种构象分子基态的优化结构、红外光谱和拉曼光谱,这些数据为预测分子结构提供重要的依据;其次,在分子基态稳定构象的基础上,利用Time-Dependent Density Functional Theory(TD-DFT),在HCTH/6-311++G(d,p)高精度基组水平上进一步获得了两种构象的紫外可见光谱,分子激发态能量以及激发态和离子态激发布居信息;最后,由激发态和离子态激发布居信息分析获得了分子激发态电离的相关性.这些结果既可以为实验上区分和标示哌啶分子构象异构体提供依据,也可以为实验上预测哌啶分子的动力学机制提供证据.
[Abstract]:Quantum calculations of axial conformation and equatorial conformation of piperidine have been carried out by using Gaussian-03 software. Firstly, the optimized structure of ground state of two conformation molecules, infrared spectrum and Raman spectrum, have been obtained at the level of 6-311 GDX) high precision base set by using Hartree-Fockophane (HF) method. These data provide important basis for prediction of molecular structure. Secondly, on the basis of stable conformation of the ground state of the molecule, the UV-Vis spectra of two conformations have been further obtained by using Time-Dependent Density functional Theoryn TD-DFTN at the level of HCTH-6-311 GD-DFTT. The excited state energy, excited state and ion state excited population information are published. Finally, the dependence of molecular excited state ionization information is obtained by analyzing the excited state and ion state excited release population information. These results can not only provide a basis for distinguishing and labeling the conformational isomers of piperidine in experiments, but also provide evidence for predicting the kinetic mechanism of piperidine molecules in experiments.
【作者单位】： 中南民族大学电子信息工程学院;
【基金】：国家自然科学基金资助项目(11404411)
【分类号】：O561
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本文编号：2037369