1957/07/01 by Gilbert R. Seely · 3 citations
Chemistry · Materials Science · Medicine · #Atomic orbital #Chemistry #Chlorin #Computational chemistry #Computer science #Electron #Interpretation (philosophy) #Linear combination of atomic orbitals #Molecular orbital #Molecular physics #Molecule #Organic chemistry #Photochemistry #Photochemistry and Electron Transfer Studies #Photodynamic Therapy Research Studies #Physical chemistry #Physics #Porphin #Porphyrin #Porphyrin and Phthalocyanine Chemistry #Quantum mechanics #Spectral line
paper · pdf · doi:10.1063/1.1743651
openalex publication_date 1957/07/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/21
An LCAO molecular orbital calculation has been carried out for models of porphin and its hydrogenated derivatives, chlorin, α and β tetrahydroporphin, and hexahydroporphin. Application of the results to the spectra of these compounds has provided a consistent interpretation in terms of relative energies of the two highest filled molecular orbitals. Comparison is made largely with the observed spectra of zinc tetraphenylporphyrins. The calculation confirms the proposed structural assignments for α and β tetrahydroporphins. The use of Tschebycheff polynomials in solving secular equations is described.