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利用CNDO/S程序对联苯及其衍生物的紫外光谱进行了量子化学研究,算出了各分子轨道的能量及相应紫外光谱吸收峰的理论位置,并与实验值进行了比较,指出了K吸收带为π-π~°跃迁,B吸收带为π-π~°或π-π~°′跃迁。
The CNDO / S program was used to study the UV spectra of biphenyl and its derivatives. The energy positions of the molecular orbitals and the corresponding absorption peaks of UV spectrum were calculated and compared with the experimental data. The K absorption bands Is π-π ~ ° transition, and the B absorption band is π-π ~ ° or π-π ~ ° transition.