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19883“”(Symmetry)Synmetron,①.,...、、,.,,,.,②,.1、,,,,(),.CnCnv③.Cn(nl),。,Cna,,.CONH:,.COCoov,Coo,OOCooav.NH,sC`,C、,av·、.`,,,.,CnCnv,(i),,,.CO:Dooh,i,.BC】。i,C:C:B,,’BCI,.,.“”,,.2、,..,Sn.S,“h,s:C:“hi,S4n,ah、,ah,iS、n,,·CH:(OH、CH(OH)CHO〔Co(En):(NH3):〕3+.CH`〔C。(En):(NH:):〕“,CH:S`,〔Co(En):(NH:):〕“`Qhi(1)`OCOH、“。”jH、:、_{_{,!(b)H,,`·。(C)((a)CH:OHCH(OH)lCHo(b)〔Co(En):(NH,):〕“(c)CH.C`“hS`(d)〔Co(En):(NH:):〕’1.,i,an,S4n.3、,,.,,,,:d,g,Pf。.():、P、df。、l、23.,a、,、…,’.()②.。、、,“”。、2、3,:、P、df.(),,、*、dg,。*、1(1).,。『。,“。,*.gu,·.,.1……{*’*.△,.*gggI△△dddddiddd9.2224、,,.,,,,,,,...:(l)(HOMOLUMO),.,HOMOLU0,,.(2)HOMOLUMO.(3),HOMOLMO,.:N:O:ZNO.:N:_:KK(25。。)(2Sa.)2(Zp.`)’(Zp.,)(Zpa。):“tO::(25)“(2Sa。)`(Zpa。)“(Zp“。)’(Zp“。)’(Zp“。)`(Zp“)’N!HOMO(2p““。·LUMO(2p“’,`,〔2(a)〕,,N:(Zpa。)O:(Zp。)’Joo·)N:,O:()().(a),;(b),.`),·。:HOMO〔(2P“’〕N:LUM。〔(Zp“。〕〔2(b)〕,`,,。:(2P“`,OO,·N:+。~ZNO·:,H:1:~ZHIHoffmann④..:H:(1sa)’(15。。)。,I:HoMo(5P“’,LUM。(5P“u)’·.3。`,()1。J》3H:I:、I(a);(b),;(c)H:HOMOILUMO,;(d)H:21,,.3(a),H:HOMo〔(1Sa)〕I:LUMO〔(spa。)。〕a,g,u,,,.,,,..3(b),,,IH.I:(spn)H:(1Sa,,)。,HH,II,.“,1965Sullivan⑤,HZI,H:1.H:I:,;I:21(l)I+H:—~Hl+H(2)H+I:—Hl+I(3)(2)、(3)().3(c)、(d),.PH,。a_.,”`”,g““~~`“、~“”,u~~`。”`“’,.,H,HI,.,.,①:,.,,-(T66)29.8eV,Zmec`ee42nZseV8eses,1n-、,136\Zao/(4)。?`.ù、、nJōó10、n“1E(0)r05l、329.8eV②,E105,seV+29,seV=79.0eV,.,(3)n1.Li,,(4)..z“3,,149X3136()+“·7eLiEZmee41`ntee`18“18rydberg244.8eV.②1、3E=(244.5+44.)eV“Zoo.leV8.leV,,.①,,,4,3(1984),《》,,19824②IraN.,《》,,1980,230()()(70),,.,.,.,,.Wigller:“……,.”④.①Pearson,R.G.,,《》(1956)②,《》,(1985)③,《》,(1984)④Hoffmann,R.,J.Che.Phys.,49,373。(1068)⑤Sullian,J.H.,J,Che.P5.,46,73(1067)()