Simulación de estructura electrónica y estados excitados del sistema molecular clorofila-A

• Daniel Alejandro Rivas Velásquez ^[1] ; Anton Shurygin Vladimirovich ^[2]
  1. [1] Far Easter Federal University
  2. [2] Universidad federal del lejano oriente
• Localización: Revista Colombiana de Química, ISSN-e 2357-3791, ISSN 0120-2804, Vol. 53, Nº. 1 (10.15446), 2024, págs. 29-36
• Idioma: español
• Títulos paralelos:
  • Simulation of electronic structure and excited states of a chlorophyll-A system
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• Resumen

  • A system of six chlorophyll-A molecules (Ch-A-6) was studied by quantum chemical modeling methods using density functional theory and its non-local approximations. Theoretical modeling of the spatial structure, electronic levels, distribution of effective charges on atoms and excited states was carried out simultaneously with interpretation of experimental optical absorption spectra of chlorophyll-A in solution with diethyl ether. Analysis of electronic structure and atomic nuclei by Mulliken methods allowed to establish the nature of the bond between chlorophyll-A molecules within the system. The effect of Mg coordinate position in the formation of bands in calculated absorption spectra was studied. According to the calculations, excited states are caused by transitions from within each chlorophyll fragment. Transitions of mixed molecular orbitals can also be detected. A final analysis of non-covalent interactions showed the presence of a high degree of hydrogen bonds and strong Van der Waals interactions.