NMR, MP2, and DFT study of thiophenoxyketenimines (o -thio-Schiff bases): Determination of the preferred form

2017 ◽  
Vol 56 (3) ◽  
pp. 172-182 ◽  
Author(s):  
Bahjat A. Saeed ◽  
Rita S. Elias ◽  
Fadhil S. Kamounah ◽  
Poul Erik Hansen
Keyword(s):  
Schiff Bases ◽  
Dft Study

Novel triazole containing zinc(II)phthalocyanine Schiff bases: Determination of photophysical and photochemical properties for photodynamic cancer therapy

2021 ◽  
Vol 519 ◽  
pp. 120286
Author(s):  
Kevser Harmandar ◽  
Mehmet F. Saglam ◽  
Ibrahim F. Sengul ◽  
Gülçin Ekineker ◽  
Pelin Balcik-Ercin ◽  
...  
Keyword(s):  
Cancer Therapy ◽  
Schiff Bases ◽  
Photodynamic Cancer Therapy ◽  
Photochemical Properties

Syntheses, X-ray, MSn, NMR and CD structure determination of nickel(II) complexes of Schiff bases of (S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide and aromatic α-amino acids

Polyhedron ◽  
2008 ◽  
Vol 27 (17) ◽  
pp. 3477-3483 ◽  
Author(s):  
Milan Nádvorník ◽  
Vratislav Langer ◽  
Robert Jirásko ◽  
Michal Holčapek ◽  
Tomáš Weidlich ◽  
...  
Keyword(s):  
Amino Acids ◽  
Schiff Bases ◽  
Structure Determination ◽  
X Ray ◽  
Determination Of Nickel

Hapticity of asymmetric rhodium-allyl compounds in the light of real-space bonding indicators

2018 ◽  
Vol 233 (9-10) ◽  
pp. 615-626
Author(s):  
Stefan Mebs ◽  
Sabrina Imke Kalläne ◽  
Thomas Braun
Keyword(s):  
Real Space ◽  
Molecular Structures ◽  
Dft Study ◽  
Interaction Patterns ◽  
Ligand Interaction ◽  
Complex Metal ◽  
Allyl Compounds ◽  
Back Donation ◽  
Metal Ligand

Abstract Rhodium boryl complexes are valuable catalysts for hydro- or diboration reactions of alkenes, but can also react with ketones (R2C=O) and imines (R2C=NR′) giving rise to insertion products having formally Rh–R2C–O/NR′–B linkages. The resulting molecular structures, however, may show complex metal–ligand and ligand–ligand interaction patterns with often unclear metal–ligand connectivities (hapticities, ηn). In order to assign the correct hapticity in a set of asymmetric rhodium-allyl compounds with molecular structures indicating η1−5 bonding, a comprehensive DFT study was conducted. The study comprises determination of a variety of real-space bonding indicators derived from computed electron and pair densities according to the AIM, ELI-D, NCI, and DORI topological and surface approaches, which uncover the metal–ligand connectivties and suggest an asymmetric ligand–metal donation/metal–ligand back-donation framework according to the Dewar–Chatt–Duncanson model.

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

scholarly journals Stannous chloride catalyzed synthesis of Schiff bases from hydroxybenzaldehydes and determination of their antioxidant activity by ABTS and DPPH assay

2019 ◽  
Vol 131 (8) ◽  
Author(s):  
Gyanashree Bora ◽  
Dipankoj Gogoi ◽  
Subhasmita Saikia ◽  
Archana Pareek ◽  
Jyotirekha G Handique
Keyword(s):  
Antioxidant Activity ◽  
Schiff Bases ◽  
Stannous Chloride ◽  
Dpph Assay
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