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卤素阴离子与氨分子复合物分子间氢键的密度泛函理论研究(英文).docx

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卤素阴离子与氨分子复合物分子间氢键的密度泛函理论研究(英文) Densityfunctionaltheory(DFT)isacomputationalmethodusedtoinvestigatetheelectronicstructureandpropertiesofatomsandmolecules.Inthispaper,wewilluseDFTtostudythehydrogenbondsbetweenhalideanionsandammoniamoleculesintheircomplex. Firstly,letusunderstandtheconceptofhydrogenbonding.Hydrogenbondingisatypeofintermolecularforcethatoccursbetweenahydrogenatombondedtoanelectronegativeatomandanelectronegativeatomonanothermolecule.Inthecaseofhalideanionsandammoniamolecules,thehydrogenatomsbondedtonitrogenformthehydrogenbondswiththehalideanions. Thehalideanionsthatwewillbestudyinginthispaperarechloride(Cl-),bromide(Br-),andiodide(I-).Theseanionsarepartofthehalogengroupintheperiodictableandareknownfortheirhighelectronegativity,whichmakesthemattractivetohydrogenatoms.Ammonia,ontheotherhand,isacompoundthatconsistsofnitrogenandthreehydrogenatomsandhasalonepairofelectronsonnitrogenatom.Thelonepairofelectronsonnitrogenatomisavailableforstronginteractionwiththeelectropositivehydrogenatomonthehalideanion. Tostudythehydrogenbondsbetweenhalideanionsandammoniamolecules,wewillusetheDFTmethod.DFTallowsustocalculatetheelectronicpropertiesofthesystem,includingthemolecularorbitalsandelectrondensity,withhighaccuracyandspeed.Thismethodiswidelyusedinthefieldofcomputationalchemistryandhasbeenproventobereliable. ThefirststepinusingDFTistochooseasuitableexchange-correlationfunctional,whichdescribesthecorrelationbetweentheelectronsinthesystem.WewillusethePerdew-Burke-Ernzerhof(PBE)functionalinthisstudy,asithasbeenshowntobeaccurateforhydrogenbondingsystems. Next,wewillconstructthemolecularmodelsofthehalide-anion-ammoniacomplexes.WewillusetheGaussiansoftwarepackagetooptimizethegeometryandcalculatetheelectronicpropertiesofthecomplexes.Theoptimizedgeometrieswillbeusedtodeterminethehydrogenbondingdistanceandanglebetweenthehalideanionandammoniamolecule. TheelectrondensityofthecomplexeswillalsobecalculatedusingDFT.Theelectrondensityisanimportantpropertythatdescribesthedistributionof