Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey

Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey

Molecular geometries and 3D networks of two reported complexes with mixed ligands formulated as [Co(pydco)(bipy)(H 2 O) 2 ] ( 1 ) and [Cu(Hpydco)(bipy)Cl] ( 2 ) (H 2 pydco = pyridine-N-oxide-2,5-dicarboxylic acid, bipy = 2,2′-bipyridine) were studied by density functional theory computations. The mo...

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Bibliographic Details
Published in:Theoretical chemistry accounts Vol. 143; no. 6
Main Authors: Zargar, Nahid Sadat, Chahkandi, Mohammad, Sabertehrani, Mandana, Chahkandi, Behzad
Format: Journal Article
Language:English
Published: Berlin/Heidelberg Springer Berlin Heidelberg 01-06-2024
Springer Nature B.V
Subjects:
Atomic/Molecular Structure and Spectra
Binding energy
Chemistry
Chemistry and Materials Science
Correspondence
Covalence
Density functional theory
Dicarboxylic acids
Inorganic Chemistry
Ligands
Networks
Organic Chemistry
Physical Chemistry
Pyridines
Theoretical and Computational Chemistry
DFT-D3
2,2′-bipyridine
Non-covalent interactions
QTAIM
Pyridine-N-oxide-2,5-dicarboxylic acid
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Summary:Molecular geometries and 3D networks of two reported complexes with mixed ligands formulated as [Co(pydco)(bipy)(H 2 O) 2 ] ( 1 ) and [Cu(Hpydco)(bipy)Cl] ( 2 ) (H 2 pydco = pyridine-N-oxide-2,5-dicarboxylic acid, bipy = 2,2′-bipyridine) were studied by density functional theory computations. The molecular units of each compound were optimized as neutral building blocks for their respective 3D networks (1-net and 2-net). Pertinent networks, in amount of or more than summation of binding energies of involved non-covalent forces, have been stabilized. Accordingly, the Grimme's D3 dispersion correction has been applied for accurate computation of those long-distance forces. Therefore, determination of binding energy of each involved non-covalent interaction has been calculated using B3LYP and Grimme’s DFT-D3 and QTAIM manners. The measured results of both methods interestingly are in good agreement.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-024-03119-8