Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective
Al-Ibadi, M., Kzar, K. (2020). Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective. EKB Journal Management System, 63(8), 2911-2920. doi: 10.21608/ejchem.2020.21235.2267
Muhsen Abood Muhsen Al-Ibadi; Khulood Obaid Kzar. "Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective". EKB Journal Management System, 63, 8, 2020, 2911-2920. doi: 10.21608/ejchem.2020.21235.2267
Al-Ibadi, M., Kzar, K. (2020). 'Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective', EKB Journal Management System, 63(8), pp. 2911-2920. doi: 10.21608/ejchem.2020.21235.2267
Al-Ibadi, M., Kzar, K. Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective. EKB Journal Management System, 2020; 63(8): 2911-2920. doi: 10.21608/ejchem.2020.21235.2267

Theoretical study of Fe–Fe bonding in a Series of Iron Carbonyl clusters [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5], [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] by QTAIM Perspective

Egyptian Journal of Chemistry
Article 10, Volume 63, Issue 8, August 2020, Page 2911-2920  XML PDF (1.39 MB)
Document Type: Original Article
DOI: 10.21608/ejchem.2020.21235.2267
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Authors
Muhsen Abood Muhsen Al-Ibadiorcid 1; Khulood Obaid Kzar email 2
1Chemistry department/ Science college/ Kufa University/ Njaf/ Iraq
2Chemistry Department/ science college/ University of Kerbala/ Kerbala/ Iraq
Abstract
Abstract
The bonding interactions such as Fe-Fe, Fe-H and Fe-CO, existing in the iron carbonyl clusters; [(μ-H)2Fe3(CO)9(µ3-As)Mn(CO)5] (1), [Et4N][(µ-H)2Fe3(CO)9(µ3-As)Fe(CO)4] (2) and [Et4N][HAs{Fe2(CO)6(µ-CO)(µ-H)}{Fe(CO)4}] (3), have been studied using atoms in molecules (AIM) approach. Many topological parameters of the electron density for these clusters have been computed at bond critical points (bcp’s). The conceptual framework of AIM theory indicates the absence of Fe-Fe direct bonding, since no bond critical point is found between Fe metals and therefore, no bond path connecting them in 1, 2 and 3. Also, from these results, a comparison was done for related but different interactions involving; different Fe…Fe interactions and bridged Fe-H bond versus other bridged Fe-ligand such as Fe-CO. An interaction of (Fe1-H1-Fe2-H2-Fe3) plan existing in each of cluster 1 and 2 is 5c-4e type. While in cluster 3, an interaction core (Fe1-H1-Fe2) is 3c-2e. Finally, the existence of hydride bridging ligands has an efficient role to reduce the electron density delocalized between hydride bridged iron pairs oppositely with hydride unbridged ones.
Keywords
Iron Clusters; AIM2000; Topological properties; Delocalization Indices
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