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Citation: Yang Gang, Long Xiang-Yun, Yang Gao-Wen, Zeng Xiao-Jun. The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza [14]annulene and Its Metal Complexes[J]. Acta Physico-Chimica Sinica, ;2002, 18(02): 100-105. doi: 10.3866/PKU.WHXB20020202 shu

The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza [14]annulene and Its Metal Complexes

1.
Department of Biology ＆ Chemistry,Changshu College,Changshu　215500;College of Chemistry and Chemical Engineering,Guangxi University,Nanning　530004

Received Date: 4 June 2001
Available Online: 15 February 2002

The electronic structure,metal template effect and electrophilic substitution of 5,14-Dihydro-6,8,15,17-tetramethydibenzo [b,i][1,4,8,11] tetraaza [14] annulene and its metal complexes have been studied by using semi-empiracal method of quantum chemistry program package MOAN and ab initio of Gaussian 94.All the geometry of the metal complexes have been optimized at the level of B3LYP/6-31＋G(d).The calculated results indicated that the magnitude of metal ion radii effected the metal template to synthesize the metal complexes,in accordance to the experimental yield of the products.The active site and reactivity of electrophilic substitution was described at C7、C16.Theoretical calculation leaded to the achievement of orientation reaction of the metal complexes and the synthesis of some metal complexes .The hydrogen atoms at C7、C16 of metal complex were replaced,which were proved by 1HNMR and 19FNMR.
- Dibenzotetraaza [14] annulene metal complexes;Electronic structure;　Metal template effect;Quantum chemistry
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