Theoretical Calculations of the Electronic Absorption Spectra of Oxotitanium(IV) Phthalocyanine in the Solid State
Theoretical Calculations of the Electronic Absorption Spectra of Oxotitanium(IV) Phthalocyanine in the Solid State
复制标题
固态氧钛(IV)酞菁电子吸收光谱的理论计算
DOI：
10.1021/jp035533j
复制
发表时间：
2003
影响因子：
3.3
通讯作者：
C. Pac
中科院分区：
文献类型：
--
作者：
K. Nakai;K. Ishii;N. Kobayashi;H. Yonehara;C. Pac
酞菁氧钛（IV）（OTiPc）已被报道是一种近红外活性光电导体，其中存在称为相I，II和Y的晶体修饰。本文从理论上计算了OTiPc的固态电子吸收光谱，激子、电荷转移（CT）和分子畸变）来阐明晶体形式对Q吸收带的大红移和特别是光活性相II的高光电导性的依赖性。在这些计算中，分子间的相互作用包括在激子和CT配置之间的配置相互作用的形式，和矩阵元素计算使用ZINDO/S哈密顿量，以计算3D金属络合物。通过考虑243个相邻的OTiPc分子，我们的理论计算成功地再现了固态光学性质的实验趋势，如Q吸收带的大红移，对入射光的依赖性，以及量子阱的结构。
Oxotitanium(IV) phthalocyanine (OTiPc) has been reported to be a near-IR-active photoconductor, where crystal modifications termed phases I, II, and Y exist. In this paper, solid-state electronic absorption spectra of OTiPc have been theoretically calculated by considering three origins (i.e., exciton, charge transfer (CT), and molecular distortion) to clarify the crystal form dependence on the large red shift of the Q absorption band and high photoconductivity of the photoactive phase II in particular. In these calculations, intermolecular interactions are included in the form of configuration interactions between exciton and CT configurations, and matrix elements were calculated using the ZINDO/S Hamiltonian in order to calculate 3D metallocomplexes. By considering 243 neighboring OTiPc molecules, our theoretical calculations have succeeded in reproducing the experimental trends of the solid-state optical properties, such as the large red shift of the Q absorption band, dependence on the incident light ...