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Keywords = planar tetracoordinate iron

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13 pages, 4935 KiB  
Article
FeC4H22+ Encompassing Planar Tetracoordinate Iron: Structure and Bonding Patterns
by Shilpa Shajan, Kandasamy Thirunavukkarsu, Vijayanand Chandrasekaran, Venkatesan S. Thimmakondu and Krishnan Thirumoorthy
Atoms 2024, 12(2), 11; https://doi.org/10.3390/atoms12020011 - 18 Feb 2024
Cited by 1 | Viewed by 2445
Abstract
The singlet, triplet, and quintet electronic states of the FeC4H22+ system are theoretically explored using quantum chemical methods, and 39 isomers are identified in the singlet electronic state and 4 isomers in both triplet and quintet electronic [...] Read more.
The singlet, triplet, and quintet electronic states of the FeC4H22+ system are theoretically explored using quantum chemical methods, and 39 isomers are identified in the singlet electronic state and 4 isomers in both triplet and quintet electronic states. A molecule with a planar tetracoordinate iron (ptFe) is found on the potential energy surface of singlet and triplet electronic states. The bonding features of ptFe in the singlet electronic state are analyzed with natural bond orbital (NBO) analysis, adaptive natural density partitioning (AdNDP), and molecular orbital analysis. The resultant data delineate that the ptFe is stabilized through electron delocalization in the ptFe system. Full article
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