Jump to main content
Jump to site search

Issue 13, 2012
Previous Article Next Article

Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

Author affiliations

Abstract

The preparation and crystal structure of a new 2,5-dimethylazaferrocene (DMAF) adduct of borane (DMAF–BH3) are reported. The electronic structures of 1,2,3,4,5-pentamethylazaferrocene (PMAF), its borane adduct 1,2,3,4,5-pentamethylazaferrocene–BH3 (PMAF–BH3) and of DMAF–BH3 have been studied by HeI–HeII UV photoelectron spectroscopy (UPS) and high-level DFT methods. UPS data reveal the influence of borane and methyl substitution on the electronic structures of azaferrocenes, which have been rationalized by inductive and hyperconjugative effects. UPS data also allow for the estimation of azaferrocene lone-pair stabilization upon coordination to borane, and suggest that pyridine is a slightly stronger sigma donor toward BH3 than either azaferrocene studied. UV-Vis spectroscopic data for the radical cation of PMAF were also obtained and compared with the UPS data.

Graphical abstract: Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

Back to tab navigation

Supplementary files

Article information


Submitted
22 Nov 2011
Accepted
05 Jan 2012
First published
14 Feb 2012

Dalton Trans., 2012,41, 3675-3683
Article type
Paper

Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

T. J. Brunker, B. Kovač, K. Kowalski, W. Polit, R. F. Winter, A. L. Rheingold and I. Novak, Dalton Trans., 2012, 41, 3675
DOI: 10.1039/C2DT12237E

Social activity

Search articles by author

Spotlight

Advertisements