化學(xué)競賽雜化軌道理論-免費閱讀
【正文】 from each axial bond). This means that the 5 bonds are not equivalent! Square planar: D4h 222222222121212121212121212121214321yxpyshyxpyshyxpxshyxpxshdddd????????????????????????????yxyx ppsd ,22 ??h1 x y ?h3 ?h2 ?h4 Eg. Ni(CN)42 e. dsp2 hybrides (square planar) dsp2雜化，平面四邊形 5 1 2 3 4 6 x y z 23121615zz dpsoc ???222 1212121611zyxx ddpsoc ???? ?222 1212121612zyxy ddpsoc ???? ?222 1212121613zyxx ddpsoc ???? ?222 1212121614zyxy ddpsoc ???? ?23121616 zz dpsoc ???zyxyxz pppsdd , 222 ?f. d2sp3 (sp3d2) hybrides (Octahedral) d2sp3 (sp3d2)雜化，八面體 SFFFFFFSF6 The overlap of the sp3d2 hybrid orbitals on S with the 2p orbitals on the F atoms gives six SF (sp3d2)2p ? bonds 90176。 C2v O H H 2s 2p Pure p orbitals 2s 2p O 2H H2O O H H Why do atomic orbital need hybridization?為什么要雜化？ sp3 2s 2p O 2H O* sp3 Linus Pauling Hybridization (1931) Simplified MO diagram of diatomic molecules 分子軌道理論 Energy 2s 2s 1?g 1?u 2p 2p 2?g 2?u 1?u 1?g pz HOMO LUMO N2: KK(3σ)2 (4σ)2 (1π)4 (5σ)2 )()2( 22 sBsAg s ??? ??)()2( 22 BpApzg zzp ??? ??)()()()()2(22212221222221BpsBApsABpApsBsAgzzzzccccccs????????????????Hybridization of 2s and 2p 2s 和 2p的雜化 Boundary surfaces of (a) 2s+2p (b) 2s2p )()()()()2(22212221222221BpsBApsABpApsBsAgzzzzccccccs????????????????)( 2221 ApsA zcc ?? ?)( 2221 ApsA zcc ?? ?Energy diagram for X2: (a) with hybridization and (b) without 2s2pz hybridization. The 1s orbitals are left out. 2 s2 p2 p?1?2 ?2?12 p2 p2 s 2 s2 p(a) (b) 2. Construction of hybrid orbitals 雜化軌道的構(gòu)造 If we begin with n AO’s, we must end up with n orbitals after hybridization. n 個原子軌道雜化得到 n 個雜化軌道 All n hybrids are equivalent except for directionality ? same energy. 所有的雜化軌道能級相同，但方向不同 pzpypxsh cccc 24232221 ????? ????a. sp hybridization (linear species) sp雜化，直線型 ? One s and one p AO mix to form a set of two hybrid orbitals. )(21)(212221pxshpxsh??????????sp, ?=180176。 In the case dsp3, the axial bond length is shorter,
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