偶极相互作用的量子化学分析

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1、ABSTRACTInrecentyears,molecularweakinteractions,suchashydrogenbond，halogenatedbond,cationic…ttinteraction,interactionandtt...ttinteraction,becometheresearchfocusforatime・However,thedipole-dipoleinteractionbetweenmoleculesisrarelyreported・Asfarasresearchstatusisconcerned,t

2、hedipole-dipoleinteractionisincreasinglyreportedtheeffectontherelativeorientationofmolecularandspectramolecularaspectsofnatureintheformationofsupramolecularprocessandweareawareofthestatusofdipole-dipoleinteractioninsupramolecularchemistry・Nevertheless,ithasnotbeenreported

3、torevealthenatureofthedipole-dipoleinteractionthroughthedesignofspecificdipolemodelbythemainlineofdipoledipoleinteraction.Foronething,weadopttheabinitiotheoryattheMP2/aug-CC-pVTZlevel,optimizedthesingleanddoubledipole-dipolemodelofhalogenatedacetyleneHCCX(X=F,Cl,Br,I)dim

4、ers,computedthebindingenergyoftheseparatelysystemsbyCounterpoiseProceduremethodatthesamelevel,andemployedSAPT(symmetry-adaptedintermolecularperturbationtheory)theorytodotheenergydecompositionandgavetheinformationofcomponentenergrytorevealthenatureofdipole-dipoleinteractio

5、n・Foranother,weconsideracetonitrile,acetoneanddimethylsulfoxidewhichareconventionalandtypicalasresearchobjectstoverifythereliabilityofnatureofdipole-dipoleinteractionobtainedbyhalogenatedacetylene.Thispartresearchedoncharacteristics,propertyandchangetrendsofdipole-dipolei

6、nteractionbythesamelyMP2andSAPTtheory.Thepresentresearchshowsthatdipole-dipoleinteractionisnotsinglycontrolledbyelectrostaticinteraction,anddispersionandinductionenergyaresamelyimportant.Synergyeffectofdispersion,electrostaticandinductioninteractiondeterminesthedipole-dip

7、oleinteraction・Thepercentofdispersion,electrostaticandinductioninteractionvarywiththedifferentofdipolemolecule,therelativeorientationandenvironment.KeyWords:Dipole-dipoleInteraction,SingleDipole-dipoleModel•DoubleDipole-dipoleModel,EnergyDecomposition,MolecularWeakInterac

8、tion第一章绪论§1.1前言Brutschy和Hobza在介绍范德华分子时，阐明了弱相互作用的重要性⑴。早在上个世纪初，入们就已经发现了自然界中的许多现象都与分子间弱相互作用有尖。后来，人们