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.

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.

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...

Non-Covalent Interactions in Supramolecular Assemblies Investigated with Electron Spectroscopies

ChemPhysChem ◽  
2009 ◽  
Vol 10 (6) ◽  
pp. 896-900 ◽  
Author(s):  
Miguel Ruiz-Osés ◽  
Dimas G. de Oteyza ◽  
Isabel Fernández-Torrente ◽  
Nora Gonzalez-Lakunza ◽  
Phillipp M. Schmidt-Weber ◽  
...  
Keyword(s):  
Supramolecular Assemblies ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Photophysical properties of di-Schiff bases: evaluating the synergistic effect of non-covalent interactions and alkyl spacers in enhanced emissions of solids

RSC Advances ◽  
2016 ◽  
Vol 6 (63) ◽  
pp. 57780-57792 ◽  
Author(s):  
Moyna Das ◽  
Fayaz Baig ◽  
Madhushree Sarkar
Keyword(s):  
Solid State ◽  
Synergistic Effect ◽  
Schiff Bases ◽  
Photophysical Properties ◽  
Light Emitting ◽  
Emission Properties ◽  
Flexible Spacer ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Di-Schiff bases with alkyl spacer (ethyl, butyl and hexyl) showed enhanced light emitting properties in solid state, while quenching was observed for di-Schiff bases with hydrazine spacer. Packing of the molecules via non covalent interactions along with the flexible spacer played the role in dictating the emission properties.

scholarly journals Compositional control of pore geometry in multivariate metal–organic frameworks: an experimental and computational study

2016 ◽  
Vol 45 (10) ◽  
pp. 4316-4326 ◽  
Author(s):  
Laura K. Cadman ◽  
Jessica K. Bristow ◽  
Naomi E. Stubbs ◽  
Davide Tiana ◽  
Mary F. Mahon ◽  
...  
Keyword(s):  
General Formula ◽  
Computational Study ◽  
Metal Organic Frameworks ◽  
Pore Geometry ◽  
Metal Organic ◽  
Non Covalent Interactions ◽  
Compositional Control ◽  
Covalent Interactions

Changing the ratio of the dicarboxylates, L : L′, in MOFs of the general formula [Zn2(L)2–x(L′)x(dabco)] affords control of the pore geometry, through non-covalent interactions between the ligands.

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