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• W2775114498 abstract "Abstract The new heteroleptic [HoL(H2O)5]Br3 complex, L is hydrazono-phthalazine ligand, is synthesized and its molecular structure aspects were analyzed using single crystal X-ray structure (SCXRD), Hirshfeld (HF) analysis, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) method. The SCXRD showed that the Ho is octa-coordinated with one N,N,N-tridentate ligand L and five water molecules. The HF analysis is used to analyze the molecular packing in the [HoL(H2O)5]Br3crystal structure. The complex cations are connected via strong O H⋯Br and N H⋯Br H-bonding interactions which have greater importance than the C H⋯Br contacts. Also, all the Ho N and Ho O bonds have the characteristics of closed shell interactions using QTAIM. The natural orbitals included in these interactions were analyzed using NBO method. The alpha LP*(8)Ho and beta LP*(4)Ho which have mainly s-orbital characters are the most important anti-bonding natural orbitals included in all Ho-N and Ho O bonds. The rest of the Ho anti-bonding orbitals which have either p or d-orbital characters shared partially in the Ho-ligands interactions. Natural charges analysis revealed the presence of significant amount of electron density (0.9225–0.9300 e) transferred from the ligands to Ho (2.0700–2.0775 e). Spherical spin density with ∼4.0 e is predicted over the Ho atom." @default.
• W2775114498 created "2017-12-22" @default.
• W2775114498 creator A5029149793 @default.
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• W2775114498 date "2018-04-01" @default.
• W2775114498 modified "2023-09-24" @default.
• W2775114498 title "Low temperature X-ray structure analyses combined with NBO studies of a new heteroleptic octa-coordinated Holmium(III) complex with N,N,N-tridentate hydrazono-phthalazine-type ligand" @default.
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• W2775114498 doi "https://doi.org/10.1016/j.molstruc.2017.12.016" @default.
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