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用 HMO 方法计算了—H、—F、—Cl、—Br、—OH 和—OCH_3基取代的四苯基卟啉分子,将它们的前线轨道能级差(ΔE)与实测的最大吸收峰波长λmax 进行线性拟合,相关系数为0.985.还计算了—NH_2基不同数目取代的四苯基卟啉分子,将其计算的ΔE 值代入拟合的关系式中,得出的波长λmax,cale 与实测值相吻合。应用群论对不同数目氨基取代四苯基卟啉的光谱带进行了分析,并将—NH_2不同数目取代对卟啉的四吡咯大环上 N 原子电荷密度进行了比较,指出它们对金属离子的配位能力。预示了三个卟啉衍生物的最大吸收蜂波长。
The tetraphenylporphyrin molecules substituted by -H, -F, -Cl, -Br, -OH and -OCH 3 were calculated by HMO method, and their frontier orbital energy difference (ΔE) was compared with the measured maximum absorption peak wavelength λmax Linear correlation coefficient of 0.985.Also calculated a different number of -NH_2 substituted tetraphenylporphyrin molecules, the calculated ΔE values into the fitted relationship, the resulting wavelength λmax, cale and measured The values match. The spectral bands of different numbers of amino-substituted tetraphenylporphyrins were analyzed by using group theory. The charge densities of N atoms on the tetrapyrrole macrocycles of different numbers of -NH_2 substituted for porphyrin were compared. Coordination ability. Predict the maximum absorption wavelength of three porphyrin derivatives.