Unknown

Dataset Information

0

Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy.


ABSTRACT: This work establishes the ability of valence-to-core X-ray emission spectroscopy (XES) to serve as a direct probe of N2 bond activation. A systematic series of iron-N2 complexes has been experimentally investigated and the energy of a valence-to-core XES peak was correlated with N-N bond length and stretching frequency. Computations demonstrate that, in a simple one-electron picture, this peak arises from the N2 2s2s ?* orbital, which becomes less antibonding as the N-N bond is weakened and broken. Changes as small as 0.02 Å in the N-N bond length may be distinguished using this approach. The results thus establish valence-to-core XES as an effective probe of small molecule activation, which should have broad applicability in transition-metal mediated catalysis.

SUBMITTER: Pollock CJ 

PROVIDER: S-EPMC3811143 | BioStudies | 2013-01-01T00:00:00Z

REPOSITORIES: biostudies

Similar Datasets

2014-01-01 | S-EPMC4186667 | BioStudies
2017-01-01 | S-EPMC5453616 | BioStudies
2016-01-01 | S-EPMC5021618 | BioStudies
2019-01-01 | S-EPMC6615971 | BioStudies
1000-01-01 | S-EPMC4335811 | BioStudies
2018-01-01 | S-EPMC6579043 | BioStudies
2019-01-01 | S-EPMC6891804 | BioStudies
2015-01-01 | S-EPMC4494871 | BioStudies
2011-01-01 | S-EPMC3229611 | BioStudies
2013-01-01 | S-EPMC3867288 | BioStudies