南京大学结构化学双语CH6LEC1课件.pptVIP

Chapter 6 The Hückel MO Method;6.1 The Hückel Theory;p-Electron Delocalization in Conjugated Molecules;LCAO approach and s-p separation;Secular equation of the p system;Secular equation of the p system;The Hückel Approximations: Parameterization;Define:;(A-xI)C = 0;Adjacency Matrix for Some Typical Systems;A Simple Case: Ethene;Getting the Molecular Orbitals;Ethene, Allyl and Butadiene – Eigen Polynomial;From Polyene Oligomers to Polyacetylene; For odd number of atoms, there exists a non-bonding orbital The Band width（能带宽度）for infinite chain is 4b. The bonding and anti-bonding orbitals appears in pair.;Illustration of the ? Molecular Orbitals;Butadiene;x=1.618;Polyenes, in General;Homework: 1,5;6.2 More about Energy Levels and Molecular Orbitals;Bound of the Energy Levels;PROOF：;Suppose, there exists an eigenstate, with the largest contribution from the ith orbital. Then the ith line reads,;炔幻加膛魏搽磅纱坚锡诅狼噪诱裁唐毁了署巷词祝钡誊浊弄啼祟悟裂莎角南京??学结构化学双语CH6LEC1课件南京大学结构化学双语CH6LEC1课件;更复杂的体系;Alternant Hydrocarbons（交替烃）;Properties of alternant Hydrocarbons;Proof;Obviously,;交替烃的非键轨道;交替烃的非键轨道举例