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DFT studies have been executed on a hypothetical Ru-triamidoamine complex to understand the possibility of synthesizing ammonia and hydrazine from the dinitrogen at normal temperature and pressure in heptane. In this present study, we utilized the H2 in the form of FLP-H2 complex and reacted with Rutriamidoamine complex. We have added three H+ and H- parts of FLP-H2 to the Ru complex in a stepwise manner as an alternate way to yield NH3/N2H4. The catalytic cycle for the formation of NH3 and N2H4 were found to be energetically feasible. We have also observed some thermodynamically feasible six coordinate
[M]-H intermediates.
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Molecular and electronic structure analysis of [Fe(CO)4(SiX)] (X = O, S, Se and Te): a DFT study
DFT quantum calculations using B3LYP level of theory have been done for Fe(CO)5 and for the axial and equatorial isomers of [Fe(CO)4(SiX)] (X = O, S, Se, Te). The total energy analysis shows the equatorial isomer to be more stable than the axial isomer. The data obtained from the NPA and EDA analysis reveals the bonding nature of these complexes. The WBI analysis reveals the bond index of M-SiX bond. The HOMO-LUMO energy gap of the complexes obtained from the FMO analysis lies in the 3.75 to 5.52 eVrange, which is lesser than that found in Fe(CO)5. NBO analysis shows that the Fe atom’s bond contribution(in Fe-Si bond) is lesser than that of Si atom. It shows a similar contribution to the carbonyl (in Fe-C bond)group, but the contribution from C atom is higher when compared to that of the Si atom.
The molecular and electronic structural analysis is done computationally using DFT on the axial and equatorial isomers of [Fe(CO)4(SiX)] (where, X = O, S, Se, Te) as well as the parent complex Fe(CO)5. The NPA, NBO, EDA, CDA, and WBI analysis is done on the 8 different [Fe(CO)4(SiX)] complexes where the Si-X bond exists in the axial and equatorial position and they are subsequently reported.
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Journal of Chemical Sciences
Volume 135, 2023
All articles
Continuous Article Publishing mode