Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, Via L. Giorgieri 1, I-34127, Trieste, Italy.
J Phys Chem A. 2012 Mar 22;116(11):2885-94. doi: 10.1021/jp2109913. Epub 2012 Mar 13.
The inner shell excitation of CuPc, NiPc, and H(2)Pc phthalocyanines at both C and N K-edges has been investigated theoretically by density functional theory calculations. The selected molecules allow one to study the effect on the spectra of the presence and the nature of the atom in the central cavity of the macrocycle. The individual characteristics of the spectra can be rationalized in terms of the position of the unequivalent C and N atomic sites, showing that sensible changes are present in the spectral features deriving from the N atoms directly bound to the atom at the center of the Pc macrocycle. The minor variations present in the spectral C 1s profiles of the phthalocyanines reflect the little perturbation experienced by the peripheral atomic sites.
通过密度泛函理论计算，对内壳激发的 CuPc、NiPc 和 H(2)Pc 酞菁在 C 和 N K 边缘进行了理论研究。所选分子可以研究在大环中央腔中存在原子的性质和位置对光谱的影响。光谱的个体特征可以根据不等价 C 和 N 原子位置来合理化，表明来自直接与酞菁大环中心原子结合的 N 原子的光谱特征存在明显变化。酞菁的 C 1s 轮廓谱中存在的较小变化反映了外围原子位置受到的微小干扰。
