（共17页PPT）不同对称性下的先定系数法.pptVIP

5.5.2Symmetryclassificationa.[n]polyeneswitheven-numbercarbonatoms:Hn+2SymmetricMOs:(Boundarycondition)LetcoefficientsofcentralatomsbeingThenthecoefficientsoftheterminalatomsbeingCyclicformula

asymmetric:Theboundarycondition:LetcoefficientsforcentralatomsbeingThencoefficientsforterminalatomsareCi

SymmetricMO?sAsymmetricMO?sn=4kHOMOLUMOn=4k+2EqHOMOLUMOThus,thelowestn/2MO?s(??/2)arebondinganddoublyoccupied!Symmetric!Asymmetric!FMOsymmetrySymmetric!Asymmetric!

Example:hexatrienen=6SymmetricMOAsymmetricSymmetricMO:AsymmetricC2or?v