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.
Relativity (with ZORA), spin-unrestricted calculations, hyperfine couplings, nuclear quadrupole couplings
Torsten Büttner, J. Geier, G. Frison, J. Harmer, C. Calle, A. Schweiger, H. Schönberg and H. Grützmacher, A Stable Aminyl Radical Metal Complex. Science, 307 (5707), 235 (2005).Key conceptsbonding analysis EPR inorganic chemistry Relativistic DFT