發(fā)布時間：2018-06-18 23:57

  本文選題：哌啶 + 激發(fā)態(tài)　； 參考：《中南民族大學學報(自然科學版)》2017年03期

【摘要】：利用Gaussian 03軟件對哌啶分子軸向構象和赤道構象進行了量子計算,首先,采用Hartree-Fock(HF)方法,在6-311++G(d,p)高精度基組水平上獲得了兩種構象分子基態(tài)的優(yōu)化結構、紅外光譜和拉曼光譜,這些數(shù)據(jù)為預測分子結構提供重要的依據(jù);其次,在分子基態(tài)穩(wěn)定構象的基礎上,利用Time-Dependent Density Functional Theory(TD-DFT),在HCTH/6-311++G(d,p)高精度基組水平上進一步獲得了兩種構象的紫外可見光譜,分子激發(fā)態(tài)能量以及激發(fā)態(tài)和離子態(tài)激發(fā)布居信息;最后,由激發(fā)態(tài)和離子態(tài)激發(fā)布居信息分析獲得了分子激發(fā)態(tài)電離的相關性.這些結果既可以為實驗上區(qū)分和標示哌啶分子構象異構體提供依據(jù),也可以為實驗上預測哌啶分子的動力學機制提供證據(jù).
[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.
【作者單位】： 中南民族大學電子信息工程學院;
【基金】：國家自然科學基金資助項目(11404411)
【分類號】：O561
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本文編號：2037369