The Application Of ABEEM-σπ Model To Diels-Alder Reaction

The　atom-bond　electronegativity　equalization　method-σπmodel(ABEEM-σπ　model),　which　is　based　on　the　density　function　theory　and　electronegativity　equalization　principle,　has　a　unique　character　that　it　has　definitely　considered　and　resolved　the　double　-　bond　problem.　So　,for　numerous　organic　molecules　with　double-bond　or　conjugate　double-bond　,the　relations　between　structures　and　properties　can　be　explained　exactly　.　　　Diels-Alder　reaction　has　a　huge　applied　value　as　their　high　regional　selectivity　and　stereoselectivity　.The　reactive　region　of　this　kind　of　cycloaddition　concludes　not　only　atoms　but　also　the　important　π　bond　zones.　In　this　article,　weh　ave　utilized　the　ABEEM-σπ　model　to　research　this　kind　of　reactions.　Through　regional　softness　values　of　both　the　atoms　and　π　bonds,　which　are　calculated　by　this　model,　we　have　interpreted　properly　the　typical　and　particular　stereoselectivity　of　Diels-Alder　reaction.　Furthermore,　we　also　have　initiatorily　probed　into　the　rationality　and　feasibility　in　terms　of　synthesizing　heteroatomic　-ring　compounds　using　Diels-Alder　reaction.　Compared　with　other　methods　of　researching　this　kind　of　reactions,　ours　has　its　own　peculiarity　and　merit.