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1、Vol.10,1977ElectrolyteTheory371SummaryandFutureDirectionssimpleHOMO-LEMOpicture.Forexample,thedi-rectionofthemostpositiveelectrostaticpotentialandAswehavetriedtoindicate,thestudyofnoncovalentthesiteofthelargestLEMOcoefficientinSOzcoincidecomplexesinvolvesafrui
2、tfulinterplaybetweentheoryandexperiment.Wehaveconcentratedourattention(abovethemolecularplane,approximatelyoverthesulfur).Thus,itislikelythatsomeofthefeaturesofmainlyonthestructureandbindingenergyofsuchourchargedistributionscanbeusedtorationalizecomplexes;much
3、theoreticalandexperimentalworkhasconcerneditselfwithspectroscopicproperties(NMR,chemicalreactivityaswellasnoncovalentinteractions.Forthepurposeofnoncovalentinteractions,wehaveUV,IR),butwehavenothadspaceheretodiscussstressedtheelectrostaticaspects,ratherthanthe
4、the~e.~,~’ItisanimportantthemeofourworkthattheHOMO-LEMOaspects,ofthechargedistributions“electrostatic”propertiesofmoleculesareakeytothebecauseofthemanyexamplesdiscussedaboveinwhichstructureandenergyoftheirinteractions,andwehavetheelectrostaticcomponenthasbeent
5、hedominanttriedtoputallnoncovalentbondingintoasingledeterminantofdirectionality.WehaveconcentratedinthisAccountonintermo-picture.Wedonotfeelthereisanythingintrinsicallyspecialabouthydrogenbonding,vanderWaalscom-leculareffects,buttherehavebeenanumberofabplexes,
6、charge-transferinteractions,orionicinteractionsinitiostudiesonintramolecularinteractions.Theseindicatethatelectrostaticeffects,afterfactoringoutthebutfeelallare,tofirstorder,electrostaticinteractions.Theotherenergycomponentsareimportant,andweintramoleculargeom
7、etryconstraintsandtheenergetichavetriedtoshowspecificexamplesofthis.However,contributionsfromeclipsedbondsandothertypesofitisouropinionthattheapproachoutlinedaboveisthe“strain”,canprovideaqualitativepredictionofstrengthmostsensiblewaytothinkaboutthedirectional
8、ityandanddirectionalityofmanyintramolecularnoncovalentrelativeenergiesofmostnoncovalentinteraction^.^^interaction^.^^NotonlydoesitgiveasimplewaytosemiquantitativelyWearegratefultot
