A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4donor Schiff base and halides

RSC Advances ◽  
2014 ◽  
Vol 4 (102) ◽  
pp. 58643-58651 ◽  
Author(s):  
Anik Bhattacharyya ◽  
Prasanta Kumar Bhaumik ◽  
Antonio Bauzá ◽  
Partha Pratim Jana ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Supramolecular Assemblies ◽  
Schiff Base Complexes ◽  
Molecular Networks ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three new copper(ii) Schiff base complexes have been prepared and characterized. DFT calculations were employed to estimate the contribution of different non-covalent interactions in the extended supra-molecular networks.

scholarly journals A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)–cadmium(ii) complexes with N2O4-donor compartmental Schiff bases

2016 ◽  
Vol 45 (38) ◽  
pp. 15048-15059 ◽  
Author(s):  
Sourav Roy ◽  
Anik Bhattacharyya ◽  
Sourav Purkait ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Bases ◽  
Computational Study ◽  
Supramolecular Assembly ◽  
Supramolecular Assemblies ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The contribution of various non-covalent interactions in the supramolecular assembly of two new hetero-polynuclear nickel(ii)–cadmium(ii) complexes with salicylidine Schiff bases were estimated.

Syntheses and non-covalent interactions of naphthalene-bearing Schiff base complexes of Zn(II), Co(III), Cu(II) and V(IV): Selective detection of Zn(II)

Polyhedron ◽  
2016 ◽  
Vol 117 ◽  
pp. 834-846 ◽  
Author(s):  
Barnali Naskar ◽  
Ritwik Modak ◽  
Dilip K. Maiti ◽  
Sushil Kumar Mandal ◽  
Jayanta Kumar Biswas ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Complexes ◽  
Selective Detection ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Phosphatase Mimicking Activity of Two Zinc(II) Schiff Base Complexes with Zn2 O2  Cores: NBO Analysis and MEP Calculation to Estimate Non-Covalent Interactions

2017 ◽  
Vol 2 (22) ◽  
pp. 6286-6295 ◽  
Author(s):  
Tanmoy Basak ◽  
Anik Bhattacharyya ◽  
Mithun Das ◽  
Klaus Harms ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Schiff Base ◽  
Nbo Analysis ◽  
Schiff Base Complexes ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand

CrystEngComm ◽  
2015 ◽  
Vol 17 (25) ◽  
pp. 4680-4690 ◽  
Author(s):  
Prateeti Chakraborty ◽  
Suranjana Purkait ◽  
Sandip Mondal ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Metal Complexes ◽  
Schiff Base Ligand ◽  
Self Assembly ◽  
The Self ◽  
Schiff Base Complexes ◽  
Π Interactions ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The role of non-covalent interactions in the self-assembly of Schiff-base complexes of ZnII, CuII and NiII has been investigated experimentally and theoretically with especial attention to unconventional C–H⋯π interactions involving pseudohalide coligands.

Four-coordinate nickel(ii) and copper(ii) complex based ONO tridentate Schiff base ligands: synthesis, molecular structure, electrochemical, linear and nonlinear properties, and computational study

2015 ◽  
Vol 44 (41) ◽  
pp. 18019-18037 ◽  
Author(s):  
Néstor Novoa ◽  
Thierry Roisnel ◽  
Paul Hamon ◽  
Samia Kahlal ◽  
Carolina Manzur ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Schiff Base Complexes ◽  
Schiff Base Ligands ◽  
Nonlinear Properties ◽  
Unsymmetrical Schiff Base ◽  
Linear And Nonlinear ◽  
Tridentate Schiff Base

The properties of NLO active ternary Ni(ii)- and Cu(ii)-unsymmetrical Schiff base complexes were explored in concert with DFT calculations.

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.

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

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