skip to main content

Explore Research Products in the NSF-PAR

  • Home
  • Search Results
  • Page 1 of 1

Search for: All records

Creators/Authors contains: "Tsuji, Hayato"

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. ; ; ; ; ; ; ; ( , ChemPhysChem)
    Full Text Available 
  2. ; ; ; ; ; ; ; ; ; ( , Journal of Physical Organic Chemistry)
    Abstract

    An overview of magnetic circular dichroism (MCD) spectroscopy of π‐electron systems derived from a 4N‐electron perimeter is provided, with emphasis on the hypothetical parent cycloocta‐1,3,5,7‐tetraene ofD8hsymmetry (1) and itsD4hsymmetry derivatives. UV‐visible absorption and MCD spectra of2, aD4hsymmetric cycloocta‐1,3,5,7‐tetraene planarized by the effect of 4 bicyclo[2.1.1]hexeno units fused to its 8‐membered ring, are reported and interpreted. The perimeter model is applied to obtain an understanding of the nature of electronic states in1and2and to predict general trends in the spectra. The electronic excitation patterns are found to be different in the antiaromaticD8hand unaromaticD4hspecies, and their states cannot be unequivocally correlated. The results of time‐dependent density functional theory and extended multistate complete active space second‐order perturbation theory (XMS‐CASPT2) computations agree with the algebraic perimeter model analysis and reproduce the spectra of2well, including three of the four observed MCD signs of A and B terms.

     
    more » « less