Unusual intra- and intermolecular Ni···H-C anagostic interactions in (N-(pyrrol-2-ylmethyl)-N-(2-phenylethyl)dithiocarbamato-S,S’)- (thiocyanato-κN)(triphenylphosphine)nickel(II): synthesis, spectral properties, crystal structure, Hirshfeld surface analysis and DFT studies

Lakshmanan, P.T.; Sathiyaraj, Ethiraj; Thirumaran, S.; Ciattini, Samuele

doi:10.1080/10426507.2021.1876059

Phosphorus, Sulfur, and Silicon and the Related Elements

2021

DOI: 10.1080/10426507.2021.1876059

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Unusual intra- and intermolecular Ni···H-C anagostic interactions in (N-(pyrrol-2-ylmethyl)-N-(2-phenylethyl)dithiocarbamato-S,S’)- (thiocyanato-κN)(triphenylphosphine)nickel(II): synthesis, spectral properties, crystal structure, Hirshfeld surface analysis and DFT studies

P.T. Lakshmanan

Ethiraj Sathiyaraj

S. Thirumaran

et al.

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Cited by 8 publications

References 54 publications

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Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations

Pérez,

Gil,

Gomila

et al. 2024

ChemistrySelect

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The crystal structures of seven metal dihalide complexes with triphenylphosphine (PPh₃) and two with tribenzylphosphine (PBz₃) have been reanalyzed. The studied complexes include [FeCl₂(PPh₃)₂], [CoCl₂(PPh₃)₂], [CoBr₂(PPh₃)₂], [NiCl₂(PPh₃)₂], [NiBr₂(PPh₃)₂], [NiI₂(PPh₃)₂], [ZnCl₂(PPh₃)₂], [NiCl₂(PBz₃)₂], and [NiBr₂(PBz₃)₂]. A detailed geometric analysis revealed high isostructurality among several pairs. Ligand steric effects were assessed using cone angles and percentage surface coverage. Crystal packing is stabilized by weak C─H⋯π and C─H⋯X (X = Cl, Br, and I) interactions. Notably, [NiCl₂(PBz₃)₂] and [NiBr₂(PBz₃)₂] feature rare intramolecular C─H⋯Ni anagostic interactions. Reduced density gradient (RDG) and noncovalent interaction (NCI) plots confirmed weakly attractive C─H⋯π contacts in all complexes. Void‐volume analysis assessed the mechanical strength of the crystals, while pixel energy and energy frameworks clarified structural stability and dominant interactions. Density Functional Theory (DFT) calculations, along with QTAIM/NCIplot and NBO analyses, as well as electron density (ED) versus electrostatic potential (ESP) plots, were performed to better understand the C─H···Ni interactions and distinguish between agostic and anagostic interactions.

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Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations

Pérez,

Gil,

Gomila

et al. 2024

ChemistrySelect

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Synthesis and Spectral, Electrochemical, Protein-Docking and Biological Studies of Fluoxetine Dithiocarbamate and Its Bivalent Metal Complexes

2021

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Exploring the syntheses, crystal structures and photophysical properties of new anthracene-tethered Ni(II) dithiocarbamates

Dat

Lau²,

Hoang³

et al. 2022

Inorganica Chimica Acta

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Unusual intra- and intermolecular Ni···H-C anagostic interactions in (N-(pyrrol-2-ylmethyl)-N-(2-phenylethyl)dithiocarbamato-S,S’)- (thiocyanato-κN)(triphenylphosphine)nickel(II): synthesis, spectral properties, crystal structure, Hirshfeld surface analysis and DFT studies

Cited by 8 publications

References 54 publications

Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations

Revisiting Metal Dihalide Complexes with Phosphine Ligands: Isostructurality, Steric Effects, Anagostic Interactions, Crystal Voids, and Energetic Calculations

Synthesis and Spectral, Electrochemical, Protein-Docking and Biological Studies of Fluoxetine Dithiocarbamate and Its Bivalent Metal Complexes

Exploring the syntheses, crystal structures and photophysical properties of new anthracene-tethered Ni(II) dithiocarbamates

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