摘要
本文利用 PPP-SCF-MO 的计算结果,提出了一个联系电荷密度、键级和键长与芳烃化合物 C-13NMR 化学位移的经验公式。七种稠环芳烃化合物的 C-13NMR 化学位移实测值的回归分析表明,该经验式较好地反映了化学位移与分子微观结构的关系。
An empirical four parameters equation,which correlates the C-13NMR spectrachemical shift with electronic density Q,bond order P_(ij),and bond length R_(ij),has beenproposed as the following:δ_i=K_1Q_i+K_2 Q_i→ R_(ij)~3+K_3 P_(ij)→ R_(ij)~3+K_4It was calculated by PPP-SCF-MO method.Seven aromatic compounds were regres-sed by the proposed equation.The results declared that the proposed equation representedthe relationship between the C-13NMR spectra chemical shift and the microstructure ofmolecules.
出处
《计算机与应用化学》
CAS
CSCD
1990年第2期148-149,142,共3页
Computers and Applied Chemistry
