Electronic spectra of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation and radical [electronic resource].

Imprint
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences ; Oak Ridge, Tenn. : distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2016
Physical description
1 online resource (p. 3456–3462) : digital, PDF file.

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Available online

Description

Contents/Summary

Summary
In this study, properties of the tetraphenylcyclobutadienecyclopentadienylnickel(II) cation 1 and its tetra-o-fluoro derivative 1a have been measured and calculated. The B3LYP/TZP optimized geometry of the free cation 1 agrees with a single-crystal X-ray diffraction structure except that in the crystal one of the phenyl substituents is strongly twisted to permit a close-packing interaction of two of its hydrogens with a nearby BF–4 anion. The low-energy parts of the solution electronic absorption and magnetic circular dichroism (MCD) spectra of 1 and 1a have been interpreted by comparison with TD-DFT (B3LYP/TZP) results. Reduction or pulse radiolysis lead to a neutral 19-electron radical, whose visible absorption and MCD spectra have been recorded and interpreted as well. The reduction is facilitated by ~0.1 V upon going from 1 to 1a

Bibliographic information

Publication date
2016
Note
Published through SciTech Connect.
05/02/2016.
"bnl--112249-2016-ja"
"KC0301"
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory 120 20 ISSN 1089-5639 AM
Peter R. Craig; John R. Miller; Zdenek Havlas; Marianela Trujillo; Pawel Rempala; James P. Kirby; Bruce C. Noll; Josef Michl.
Funding information
SC0012704
CO-04
Librarian view | Catkey: 12160177