Theoretical insights on the encapsulated hydronium ion mediated supramolecular assembly of nickel(II) Schiff base complexes: Strong hydrogen bonded interaction due to charge transfer from the lone pair of oxygen to the antibonding orbital of the O-H bond

CrystEngComm ◽  
2021 ◽  
Author(s):  
Sourav Roy ◽  
Dipankar Sutradhar ◽  
Michael G B Drew ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Charge Transfer ◽  
Lone Pair ◽  
Supramolecular Assembly ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Antibonding Orbital ◽  
Hydronium Ion ◽  
Hydrogen Bonded

To understand the packing in a particular crystal we need to investigate the supramolecular interactions. Here we report a hydronium ion encapsulated within a dimeric assembly of two different nickel(II)...

Complexes of sulfuric acid with N,N-dimethylformamide: An ab initio investigation

2012 ◽  
Vol 85 (1) ◽  
pp. 225-236 ◽  
Author(s):  
Liubov P. Safonova ◽  
Michail G. Kiselev ◽  
Irina V. Fedorova
Keyword(s):  
Charge Transfer ◽  
Sulfuric Acid ◽  
Natural Bond Orbital ◽  
Bond Formation ◽  
Lone Pair ◽  
Nbo Analysis ◽  
Basis Set ◽  
Antibonding Orbital ◽  
Binary Complexes ◽  
First Time

The (H2SO4)2, H2SO4-DMF, and (H2SO4)2-DMF complexes have been investigated, using the B3LYP functional with cc-pVQZ basis set. The characteristics of structure and energetics for binary complexes of sulfuric acid with dimethylformamide (DMF) have been obtained for the first time. The H-bond formation both between molecules of sulfuric acid as well as sulfuric acid-DMF were studied, on the basis of Weinhold’s natural bond orbital (NBO) analysis. It was shown that the H-bond formation between sulfuric acid and DMF molecules is stronger than ones for the acids dimer. The value of charge transfer from lone pair (LP) orbitals of DMF oxygen to the antibonding orbital of acid OH-bond significantly exceeds the criterion of H-bond existance (0.01 e). As follows from energy, among the complexes under investigation the most preferable one was found to be (H2SO4)2-DMF in which sulfuric acid molecules are linked with each other by three H-bonds.

Carboxylic decorated Schiff base complexes as metallotectons for hydrogen bonded 3D networks

Polyhedron ◽  
2015 ◽  
Vol 101 ◽  
pp. 78-85 ◽  
Author(s):  
Matilde Fondo ◽  
Jesús Doejo ◽  
Ana M. García-Deibe ◽  
Noelia Ocampo ◽  
Jesús Sanmartín
Keyword(s):  
Schiff Base ◽  
Schiff Base Complexes ◽  
3D Networks ◽  
Hydrogen Bonded

scholarly journals Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

RSC Advances ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 4789-4796 ◽  
Author(s):  
Snehasish Thakur ◽  
Michael G. B. Drew ◽  
Antonio Franconetti ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Computational Tool ◽  
Hydrogen Bonding Interactions ◽  
Solid State Structures

Four vanadyl Schiff base complexes have been prepared and characterized. Energies of supramolecular interactions in complexes 1, 2 and 3 were estimated using DFT calculations, and further corroborated with NCI plot index computational tool.

Synthesis, Structure, and Magnetic Properties of Closely Related Mono- and Di-Cu(II) Schiff Base Complexes: Formation of Water Clusters and Hydrogen-Bonded Networks

2010 ◽  
Vol 10 (1) ◽  
pp. 327-334 ◽  
Author(s):  
Snehadrinarayan Khatua ◽  
Jina Kang ◽  
Jung Oh Huh ◽  
Chang Seop Hong ◽  
David G. Churchill
Keyword(s):  
Magnetic Properties ◽  
Schiff Base ◽  
Water Clusters ◽  
Schiff Base Complexes ◽  
Hydrogen Bonded

Nuclearity versus oxidation state in the catalytic efficiency of MnII/III azo Schiff base complexes: computational study on supramolecular interactions and phenoxazinone synthase-like activity

2017 ◽  
Vol 41 (20) ◽  
pp. 11607-11618 ◽  
Author(s):  
Saikat Banerjee ◽  
Paula Brandão ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Miquel Barceló-Oliver ◽  
...  
Keyword(s):  
Schiff Base ◽  
Catalytic Activity ◽  
Oxidation State ◽  
Computational Study ◽  
Catalytic Efficiency ◽  
Schiff Base Complexes ◽  
Supramolecular Interactions ◽  
Phenoxazinone Synthase

Supramolecular interactions of a mononuclear Mn(iii) and a tetranuclear Zn(ii)–Mn(ii) complexes and their comparative bio mimetic catalytic activity have been reported.

Ligand fields from misdirected valency. 1. Lone-pair contributions in planar cobalt(II) Schiff-base complexes

1987 ◽  
Vol 26 (16) ◽  
pp. 2573-2578 ◽  
Author(s):  
Robert J. Deeth ◽  
Melinda J. Duer ◽  
Malcolm Gerloch
Keyword(s):  
Schiff Base ◽  
Lone Pair ◽  
Schiff Base Complexes ◽  
Ligand Fields

scholarly journals Observation of novel oxygen⋯oxygen interaction in supramolecular assembly of cobalt(iii) Schiff base complexes: a combined experimental and computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (89) ◽  
pp. 73028-73039 ◽  
Author(s):  
Mithun Das ◽  
Biswa Nath Ghosh ◽  
Antonio Bauzá ◽  
Kari Rissanen ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Supramolecular Assembly ◽  
Structural Features ◽  
Schiff Base Complexes ◽  
Oxygen Oxygen ◽  
Mononuclear Cobalt ◽  
Oxygen Interaction

Structural features of two newly synthesized mononuclear cobalt(iii) complexes have been examined by DFT calculations.

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