Quantum Chemistry on the Electronic Structure of 5,14-Dihydro-6,8,15,17 -tetramethydibenzotetraazaannulene and Metal Complexes

The electronic structure of 5,14Dihydro6,8,15,17tetramethydibenzotetraazaannulene and metal complexes were calculated by use of quantum chemistry program package,MOAN and Gaussian 94.As a result,the activity site and reactivity were discussed.According to the theoretical calculation,orientation reactions of the metal complexes were achieved.The hydrogen atoms at C7 and C16 of LunxiNi complex were replaced,according to the 1H NMR data.