Charge and spin transfer and optical properties in conducting porphyrin compounds
Charge and spin transfer and optical properties in conducting porphyrin compounds
复制标题
传导卟啉化合物的电荷和自旋转移以及光学性质
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
R. Musselman
中科院分区：
文献类型：
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作者：
X. L. Liang;S. Flores;D. Ellis;B. Hoffman;R. Musselman
由堆叠大环化合物制成的各向异性材料具有作为有机导体和非线性光学材料的潜在应用。利用自洽场局域密度理论，我们一直在探索金属取代的四氮杂卟啉、酞菁和四苯并卟啉的基态和激发态电子结构。计算和测量的偏振光吸收峰吻合良好。理论偶极子振子强度为验证跃迁分配提供了绝对强度，这有助于识别低位态和激发机制。
Anisotropic materials made from stacked macrocycles have potential applications as organic conductors and nonlinear optical materials. Using self‐consistent‐field local density theory, we have been exploring the ground and excited state electronic structures of metal substituted tetraazaporphyrins, phthalocyanines, and tetrabenzoporphyrins. The calculated and measured polarized optical absorption peaks are in satisfactory agreement. The theoretical dipole oscillator strengths provide absolute intensities for verification of transition assignments, which are helpful for identifying low‐lying states and excitation mechanisms.