Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II))
Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, Iran
Abstract
In this paper, a theoretical study on the homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II)) have been done, at BP86/def2-TZVP and M06/def2-TZVP levels of theory. After optimization of all structures and observing a very good structural agreement with available experimental data, the different types of interaction energies between the fragments as well as the total interaction energies in all studied complexes were calculated. The results of the calculated total interaction energies show the following trend for studied dianionic complexes: [ZnL2]2‒ > [HgL2]2‒ > [CdL2]2‒. Moreover, the calculated total interaction energies are decreased by changing the E atom from sulfur to selenium. The results of the energy decomposition analysis, at BP86-D3/TZ2P(ZORA) level of theory, show that the orbital interactions have considerably less contribution to the total attractive interactions compared to electrostatic interactions. However, the contribution of orbital interactions, in an opposite trend with the interaction energies, is increased by changing the chalcogen atom from sulfur to selenium.
Gholiee, Y., & Arzhangi, E. (2024). Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II)). Nashrieh Shimi va Mohandesi Shimi Iran, (), -.
MLA
Yasin Gholiee; Elnaz Arzhangi. "Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II))". Nashrieh Shimi va Mohandesi Shimi Iran, , , 2024, -.
HARVARD
Gholiee, Y., Arzhangi, E. (2024). 'Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II))', Nashrieh Shimi va Mohandesi Shimi Iran, (), pp. -.
VANCOUVER
Gholiee, Y., Arzhangi, E. Theoretical study on the strength and nature of metal-dichalcogenolate bond in homoleptic metal bis(dichalcogenolene) complexes [M(C3E5)2]2– (E=S, Se; M=Zn(II), Cd(II), Hg(II)). Nashrieh Shimi va Mohandesi Shimi Iran, 2024; (): -.
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