The Electronic Structure and Properties of 5,14-Dihydro-6,8,15,17-tetramethydibenzo[b,i][1,4,8,11] tetraaza annulene and Its Metal Complexes
Acta Phys. -Chim. Sin.
2002, 18 (02):
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  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.
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