几种类型X-H...π氢键的理论研究

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1、ഭ޵മҖ࠶㊫ਧ˖TM30ᇶ㓗˖ޜᔰഭ䱵മҖ࠶㊫ਧ˖621.3㾯ইӔ䙊བྷᆖ⹄ウ⭏ᆖս䇪᮷ࠖ〃㊱ශX-H…ʌ≘䭤Ⲻ⨼䇰⹊ガᒤ㓗2015㓗ဃ਽䛜ཷ⌻⭣䈧ᆖս㓗࡛⨶ᆖ⺅༛уъ⢙⨶ᆖᤷሬᮉᐸ⦻䖹࢟ᮉᦸҼ䴦аޛᒤӄᴸClassifiedIndex:TM30U.D.C:621.3SouthwestJiaotongUniversityMasterDegreeThesisTheoreticalstudyontheseveraltypesofX-H…ʌhydrogenbondGrade:2015Candidate:QiyangWuAcademicDegreeAppliedfor:Master

2、ofScienceSpecialty:PhysicsSupervisor:AssociateProf.HuiWangMay,2018㾵঍Ӛ䙐ཝᆜ⺋༡⹊ガ⭕䇰ᮽㅢI享᪎㾷X-H…ʌ⴨ӂ֌⭘ᱟ኎Ҿ≒䭞Ⲵа㊫ᕡ⴨ӂ֌⭘ˈ䘉⿽ᕡ⴨ӂ֌⭘䙊ᑨ൘ৼ䭞ǃй䭞ǃ㣣俉⧟઼X-Hสഒ(ঔॆ≒ǃC-HǃN-HǃS-Hสഒㅹ˅ѻ䰤ᔪ・DŽX-H…ʌ≒䭞ᒯ⌋Ⲵᆈ൘Ҿ㠚❦⭼ѝˈ⢩࡛ᱟ൘⭏⢙࠶ᆀփ㌫ѝˈ൘࠶ᆀ䇶࡛ǃ㳻ⲭ䍘Ⲵ㔃ᶴǃ≘ส䞨ᙗ䍘ԕ৺Ღփᐕ〻ᶴㆁѝਁᥕ⵰㠣ޣ䟽㾱Ⲵ֌⭘DŽ߶⺞᧿䘠X-H…ʌ≒䭞Ⲵᗞ㿲㔃ᶴˈ⨶䀓ަᖒᡀǃᵜ䍘ԕ৺ᕪᕡᱟަᓄ⭘ⲴࡽᨀDŽⴞࡽˈㅜаᙗ৏⨶ᯩ⌅ᱟ⹄ウᕡ⴨ӂ֌⭘փ㌫Ⲵ⭥ᆀ㔃ᶴᙗ䍘

3、Ⲵᴹ᭸ᯩ⌅DŽᵜ䇪᮷สҾㅜаᙗ৏⨶ᯩ⌅ሩࠐ㊫ިරX-H…ʌ≒䭞Ⲵࠐօ㔃ᶴ઼⭥ᆀ㔃ᶴ䘋㹼Ҷ㌫㔏⹄ウˈаᯩ䶒䱀᰾ҶX-H…ʌ≒䭞Ⲵ⭥ᆀ㔃ᶴᙗ䍘৺ަᕡ⴨ӂ֌⭘Ⲵᵜ䍘ˈਖаᯩ䶒䇴ՠҶᖃӺ⍱㹼Ⲵㅜаᙗ৏⨶ᯩ⌅൘᧿䘠X-H…ʌ≒䭞ᰦⲴ㺘⧠DŽᵜ䇪᮷Ⲵ⹄ウᐕ֌ѫ㾱࠶Ѫԕлє䜘࠶˖ㅜа䜘࠶䘹ᤙҶ⛄(C2H2ˈ⻣⻣й䭞)ǃ✟(C2H4ˈ⻣⻣ৼ䭞)ǃ㤟(C6H6ˈ㣣俉ʌ䭞)оX-Hสഒ(X=C2HǃClǃFǃOHǃSHǃCNǃNH2)ᶴᔪҶ13⿽X-H…ʌ⴨ӂ֌⭘փ㌫DŽሩᶴᔪⲴ⁑රփ㌫䘋㹼ҶՈॆˈᒦ㌫㔏⹄ウҶަっᇊ㔃ᶴԕ৺⭥ᆀ㔃ᶴDŽ䙊䗷ሩっᇊᶴරⲴࠐօ㔃ᶴ৲ᮠǃ㠚❦䭞䖘䚃(NBO)ǃ⭥ᆀᇶᓖᤃᢁ

4、ᙗ䍘ԕ৺䶎ޡԧ䭞⴨ӂ֌⭘(NCI)䘋㹼࠶᷀ˈሩ∄⹄ウҶн਼สഒሩX-H…ʌփ㌫⴨ӂ֌⭘ᕪᓖⲴᖡ૽DŽㅜҼ䜘࠶㌫㔏⍻䈅Ҷн਼䟿ॆ≤ᒣⲴㅜаᙗ৏⨶ᯩ⌅(DFT/B3LYPǃMP2ǃCCSD(T)ǃQCISD(T)ԕ৺RPA)൘⹄ウX-H…ʌ⴨ӂ֌⭘ᰦⲴ㺘⧠DŽᡁԜ࠶࡛䟷⭘к䘠ᯩ⌅ˈᇊ䟿䇑㇇Ҷ13⿽X-H…ʌփ㌫Ⲵ⴨ӂ֌⭘㜭ˈ䇑㇇⴨ӂ֌⭘㜭ᰦ㘳㲁Ҷส㓴䟽ਐ䈟ᐞ(BSSE)؞↓DŽ⢩࡛٬ᗇ⌘᜿ⲴᱟˈᡁԜ俆⅑ሶ䘁ᒤᶕᯠޤⲴᰐ㿴⴨䘁լᯩ⌅(RPA)㌫㔏ൠᓄ⭘ࡠX-H…ʌփ㌫⴨ӂ֌⭘㜭Ⲵ䇑㇇ѝDŽ䙊䗷ሶ䇑㇇㔃᷌о儈㋮ᓖⲴCCSD(T)/CBS٬ԕ৺ᇎ傼٬䘋㹼ሩ∄ˈ䇑㇇Ҷн਼䟿ॆᯩ⌅൘䇑㇇⴨ӂ֌

5、⭘㜭ᰦⲴᒣ൷䈟ᐞ(ME)ǃᒣ൷㔍ሩ䈟ᐞ(MAE)ԕ৺ᒣ൷㔍ሩⲮ࠶∄䈟ᐞ(MAPE)DŽ⹄ウ㔃᷌㺘᰾RPAᯩ⌅ᱟа⿽䘲ਸҾ᧿䘠X-H…ʌ≒䭞Ⲵ儈㋮ᓖⲴ䇑㇇ᯩ⌅DŽԕк⹄ウሶᴹ࡙Ҿ࣐␡ӪԜሩX-H…ʌ≒䭞Ⲵᵜ䍘઼⴨ӂ֌⭘ᕪᓖⲴ⨶䀓ˈᒦфਟѪ⹄ウᕡ⴨ӂ֌⭘ᨀ׋а⿽ᯠޤⲴǃ儈㋮ᓖⲴㅜаᙗ৏⨶䇑㇇ᯩ⌅DŽޣ䭞䇽:ㅜаᙗ৏⨶˗ᰐ㿴⴨䘁լ˗X-H…ʌ˗⭥ᆀ㔃ᶴ˗⴨ӂ֌⭘㜭㾵঍Ӛ䙐ཝᆜ⺋༡⹊ガ⭕䇰ᮽㅢII享AbstractTheX-H…ʌinteractionisakindofweakinteractionthatbelongstothehydrogenbond,whichisusuallye

6、stablishedbetweendoublebond,triplebond,aromaticringandtheX-Hradicals(suchashydrogenhalide,C-H,N-H,S-Hetal.).Itiswidelyexistinnature,especiallyinbiomoleculesystem,whichplaysanimportantroleinmolecularrecognition,proteinstructure,aminoacidpropertiesandcrystalengineering.Theexactdescriptionof

7、X-H…ʌhydrogenbondisthepremiseofitsapplication.Nowadays,thefirst-principlescalculationmethodisaneffectivewaytostudytheelectronicstructurepropertiesofweakinteractionsystem.Inthisthesisbasedonthefirstprinciplesmethod,thegeometricandelectronicstructuresofseveraltypicalX