QSAR studies on formal potentials of aniline derivatives
Zhu Yong-Chun · 2006
The molecular structural parameters of 22 aniline derivatives were calculated by AM1 semi-empirical molecular orbital method of quantum chemistry,and QSAR of the formal potential and ionization potential were analyzed by multiply linear regression methods.The formal potentials show a good relation with the ionization potention,I_p,the net charge of N,e(N),the total dipole of molecular,μ_(t),and the net charge of C_(4),e(C_(4)),with E~(0′)=-7.820 5+0.884 9(Ip-3.739(e(N)-(0.093 56×μ_(t))+ 0.925 1×e(C_(4))),(R=0.979,SD is 0.023 6).The formal potential of nine aniline derivatives were predicted according to the regression equations with reasonable results.The effects of different substitutes and their positions on the ionization potential and formal potentials are also discussed.