UV/Vis Spectra of Subporphyrazines and Subphthalocyanines with Aluminum and Gallium: A Time-Dependent DFT Study

Authors

  • Dr. M. Merced Montero-Campillo,

    Corresponding author
    1. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid (Spain)
    • Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid (Spain)
    Search for more papers by this author
  • Prof. Al Mokhtar Lamsabhi,

    1. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid (Spain)
    Search for more papers by this author
  • Prof. Otilia Mó,

    1. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid (Spain)
    Search for more papers by this author
  • Prof. Manuel Yáñez

    1. Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC, Cantoblanco, 28049 Madrid (Spain)
    Search for more papers by this author

Abstract

The UV/Vis spectra of selected substituted subporphyrazines (SubPz) and subphthalocyanines (SubPc) with aluminum and gallium as central atoms are analyzed through time-dependent DFT calculations in chloroform. The results are compared with previous results with boron as the central atom to analyze the photochemical properties of these two families of compounds on varying the metal along the same group. The absorptions of SubPz (Al, Ga) are redshifted or blueshifted with respect to SubPz (B) depending on the nature of the R substituents of the molecule, whereas the absorptions of SubPc (Al, Ga) structures are redshifted and with smaller energy gaps with respect to SubPc (B) for all kinds of R substituents. Looking at their absorption spectra, these systems with aluminum and gallium may also have, as in the case of boron, promising photochemical properties.

Ancillary