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ABSTRACT:
SUBMITTER: Hopmann KH
PROVIDER: S-EPMC2777692 | biostudies-literature | 2009 Oct
REPOSITORIES: biostudies-literature
Hopmann Kathrin H KH Ghosh Abhik A Noodleman Louis L
Inorganic chemistry 20091001 19
Density Functional Theory (DFT) calculations on transition metal nitrosyls often reveal unusual spin density profiles, involving substantial spatial separation of majority and minority spin densities. Against this context, there is a significant lack of studies where DFT calculations have been quantitatively calibrated against experimental spectroscopic properties. Reported herein are DFT calculations of Mössbauer isomer shifts and quadrupole splittings for 21 nonheme iron complexes (26 distinct ...[more]