Blar i forfatter Artikler, rapporter og annet (kjemi) "Wamser, Carl C."

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    • The Hyperporphyrin Concept: A Contemporary Perspective 

      Wamser, Carl C.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-06-30)
      The Gouterman four-orbital model conceptualizes porphyrin UV−visible spectra as dominated by four frontier molecular orbitals-two nearly degenerate HOMOs and two exactly degenerate LUMOS under D<sub>4h</sub> symmetry. These are well separated from all the other molecular orbitals, and normal spectra involve transitions among these MOs. Unusual spectra occur when additional orbitals appear in ...

    • Understanding Hyperporphyrin Spectra: TDDFT Calculations on Diprotonated Tetrakis(p-aminophenyl)porphyrin 

      Conradie, Jeanet; Wamser, Carl C.; Ghosh, Abhik (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-10-29)
      A detailed TDDFT study (with all-electron STO-TZ2P basis sets and the COSMO solvation model) has been carried out on the effect of diprotonation on the UV−vis−NIR spectra of free-base tetraphenylporphyrin and tetrakis(p-aminophenyl)porphyrin. The diprotonated forms have been modeled as their bis-formate complexes, i.e., as so-called porphyrin diacids. The dramatic redshift of the Q-band of ...