Spectroscopic and theoretical studies of optically active porphyrin dimers: A system uninterpretable by exciton coupling theory

Atsuya Muranaka, Yoshiaki Asano, Akihiko Tsuda, Atsuhiro Osuka, Nagao Kobayashi

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

The electronic excited states of a meso-meso β-β doubly linked bis-porphyrin are comprehensively investigated by measuring its circular dichroism (CD) and magnetic circular dichroism (MCD) spectra. The observed spectroscopic properties are rationalized by DFT calculations. The frontier molecular orbitals (MOs) are constructed by the linear combinations of the constituent monomers' four MOs. Comparison of a theoretical CD spectrum based on time-dependent DFT (TDDFT) with the experimental spectra resulted in the assignment of the helical conformation of the dimer. This assignment is contrary to the previous assignment based on the point-dipole approximation (exciton coupling theory).

Original languageEnglish
Pages (from-to)1235-1240
Number of pages6
JournalChemPhysChem
Volume7
Issue number6
DOIs
Publication statusPublished - 2006 Jun 12

Keywords

  • Ab initio calculations
  • Circular dichroism
  • Electronic structure
  • Helical structures
  • Porphyrins

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Spectroscopic and theoretical studies of optically active porphyrin dimers: A system uninterpretable by exciton coupling theory'. Together they form a unique fingerprint.

Cite this