Donor stabilized borylnitrenes: A theoretical study

Publication date: 1 September 2017 Source:Computational and Theoretical Chemistry, Volume 1115 Author(s): Sabnam S. Ullah, Pankaz K. Sharma, Ankur Kanti Guha 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. Graphical abstract

Source: Computational and Theoretical Chemistry - July 20, 2017 Category: Chemistry Source Type: research