Stable Aminyl Radical Metal Complex supported by ADF EPR calculations

Aminylradical 0

Chemistry & Engineering News (January 17, 2005 issue, page 34) reports about the recent Science paper Science, vol. 307, p.235 (2005) by a team of the ETH Zurich, led by Prof. Grützmacher.

The team has managed to isolate and characterize a transition metal complex, capable of supporting a stable nitrogen-centered radical, a Rh aminyl radical complex. Prof. Grützmacher comments “The ADF calculations by our theoretician Carlos Calle played a crucial role in the EPR assignments.” ADF’s relativistic ZORA method was used in spin-unrestricted GGA calculations on hyperfine and nuclear quadrupole couplings.

HOMO_Aminyl_Rh_radical
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