Abstract
Quantum chemical calculations have carried out on some donor stabilized (E=NH, PH and O) borylnitrenes (5-7) using density functional theory (DFT) calculations at B3LYP level of theory. Moreover, the effect of non-donor subsituents (E=CH2 and SiH2) are also studied. All these molecules are found to be ground state triplets. Their zero-field splitting (ZFS) parameters D and E are also calculated using complete active space self consistent field (CASSCF) theory. The donor atoms are found to have a profound effect on the structure and ZFS parameters of these nitrenes. However, the nature of the CC back bone has a very little effect on their ground state multiplicity as well as their ZFS parameters.
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