Bhawana Pandey
Articles written in Journal of Chemical Sciences
Volume 127 Issue 2 February 2015 pp 343-352
Bhawana Pandey Azaj Ansari Nidhi Vyas Gopalan Rajaraman
Iron and manganese ions with terminal oxo and hydroxo ligands are discovered as key intermediates in several synthetic and biochemical catalytic cycles. Since many of these species possess vigorous catalytic abilities, they are extremely transient in nature and experiments which probe the structure and bonding on such elusive species are still rare. We present here comprehensive computational studies on eight iron and manganese oxo and hydroxo (FeIII/IV/V-O, FeIII-OH and MnIII/IV/V-O, MnIII-OH) species using dispersion corrected (B3LYP-D2) density functional method. By computing all the possible spin states for these eight species, we set out to determine the ground state
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