Unfolding the complexation and extraction of Am3+ and Eu3+ using N-heterocyclic aromatic diphosphonic acids: a combined experimental and DFT study

2019 ◽  
Vol 48 (43) ◽  
pp. 16279-16288 ◽  
Author(s):  
Arunasis Bhattacharyya ◽  
Seraj A. Ansari ◽  
Petr I. Matveev ◽  
Gladis G. Zakirova ◽  
Nataliya E. Borisova ◽  
...  
Keyword(s):  
Dft Study ◽  
Dft Studies ◽  
Extraction Behaviour ◽  
Diphosphonic Acids

Extraction behaviour of Am3+ with three ‘N,O’-donor N-heterocyclic aromatic diphosphonates is explained using spectroscopic and DFT studies.

Surface selective binding of 2,5-dimercapto-1,3,4-thiadiazole (DMTD) on silver and gold nanoparticles: a Raman and DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (67) ◽  
pp. 62529-62539 ◽  
Author(s):  
Nandita Maiti ◽  
Ridhima Chadha ◽  
Abhishek Das ◽  
Sudhir Kapoor
Keyword(s):  
Gold Nanoparticles ◽  
Au Nanoparticles ◽  
Dft Study ◽  
Dft Studies ◽  
Selective Binding ◽  
Silver And Gold Nanoparticles ◽  
Preferential Binding

SERS and DFT studies indicated preferential binding of DMTD towards Ag and Au nanoparticles through ring N and thiocarbonyl S atoms.

Novel Intramolecular CAryl–S Bond Activation by an Electron Rich, Ring-Expanded-NHC-Rh centre: A Combined Experimental and DFT Study

2011 ◽  
Vol 64 (8) ◽  
pp. 1141 ◽  
Author(s):  
Abeer Binobaid ◽  
Kingsley J. Cavell ◽  
Mikhail S. Nechaev ◽  
Benson M. Kariuki
Keyword(s):  
Bond Activation ◽  
Reaction Pathway ◽  
Heterocyclic Carbenes ◽  
Dft Study ◽  
Dft Studies ◽  
X Ray ◽  
Carbene Complex ◽  
Donor Capacity ◽  
Insight Into ◽  
Sulfur Bond

The reaction of (o-MeSPh)-N-functionalized tetrahydropyrimidinium salts with KN(SiMe3)2 and [Rh(COD)Cl]2 in THF leads to the formation of a novel dimeric RhIII bis-carbene complex. The reaction involves the unexpected cleavage/oxidative addition of the aryl-sulfur bond to give dimeric metallated RhIII with bridging MeS< moieties. This unusual reaction is probably a consequence of the sterically imposing structure and strong donor capacity of ring-expanded N-heterocyclic carbenes (RE-NHCs). An X-ray structure of the [(Ph,DIPP-NHC)Rh(Cl)(SMe)2] product complex has been obtained, and DFT studies were undertaken to gain an insight into the reaction pathway.

The effect of auxiliary ligand on the mechanism and reactivity: DFT study on H2 activation by Lewis acid–transition metal complex (tris(phosphino)borane)Fe(L)

2017 ◽  
Vol 7 (20) ◽  
pp. 4866-4878 ◽  
Author(s):  
Jianyu Zhang ◽  
Jiasheng Lin ◽  
Yinwu Li ◽  
Youxiang Shao ◽  
Xiao Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complex ◽  
Lewis Acid ◽  
Crucial Role ◽  
Transition Metal Complex ◽  
Dft Study ◽  
Dft Studies ◽  
Auxiliary Ligand ◽  
Hydrogen Activation

The crucial role of the auxiliary ligand in hydrogen activation is revealed by DFT studies for the LA–TM ferraboratrane complex.

On the molecular basis of H2O/DMSO eutectic mixtures by using natural products as molecular sensors: a combined NMR and DFT study

2021 ◽  
Author(s):  
Sana Fatima ◽  
Panayiotis C Varras ◽  
Atia-tul Wahab ◽  
Muhammad I Choudhary ◽  
Michael Siskos ◽  
...  
Keyword(s):  
Natural Products ◽  
1H Nmr ◽  
Molecular Basis ◽  
Molecular Level ◽  
Chemical Shifts ◽  
Dft Study ◽  
Dft Studies ◽  
Molecular Sensors ◽  
Nmr Chemical Shifts ◽  
Eutectic Mixtures

NMR and DFT studies of phenol containing natural products as molecular sensors were carried out to investigate H2O/DMSO eutectic mixtures at a molecular level. The 1H NMR chemical shifts of...

scholarly journals Significance of the electron-density of molecular fragments on the properties of manganese(iii) β-diketonato complexes: an XPS and DFT study

RSC Advances ◽  
2017 ◽  
Vol 7 (44) ◽  
pp. 27718-27728 ◽  
Author(s):  
Roxanne Gostynski ◽  
Jeanet Conradie ◽  
Elizabeth Erasmus
Keyword(s):  
Electron Density ◽  
Binding Energies ◽  
Dft Study ◽  
Dft Studies ◽  
Molecular Fragments ◽  
Group Electronegativity ◽  
Jahn Teller ◽  
Bond Stretch

The group electronegativity of the R-groups of the ligand influences the XPS binding energies and the amount of charge transferred in the Mn 2p3/2 photoelectron lines. DFT studies illustrated different Jahn–Teller elongation bond stretch isomers.

Understanding the stability, bonding nature and chemical reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc–Zn) from DFT studies

RSC Advances ◽  
2014 ◽  
Vol 4 (84) ◽  
pp. 44786-44794 ◽  
Author(s):  
Jiguang Du ◽  
Xiyuan Sun ◽  
Jun Chen ◽  
Gang Jiang
Keyword(s):  
Chemical Reactivity ◽  
Dft Study ◽  
Dft Studies ◽  
The Stability

A systematic DFT study for the stability, bonding nature and reactivity of 3d-substituted heterofullerenes C58TM (TM = Sc–Zn).

scholarly journals The addition of CO2to four superbase ionic liquids: a DFT study

2015 ◽  
Vol 17 (43) ◽  
pp. 28674-28682 ◽  
Author(s):  
Maxime Mercy ◽  
S. F. Rebecca Taylor ◽  
Johan Jacquemin ◽  
Christopher Hardacre ◽  
Robert G. Bell ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Sorption Capacity ◽  
Bond Formation ◽  
Dft Study ◽  
Dft Studies

DFT studies of the addition of CO2to superbase ionic liquids show that strength of binding to the anion is correlated to experimental sorption capacity, but anion–cation cohesion with the ionic liquid is weakened by carbamate bond formation.

scholarly journals The unique catalytic role of water in aromatic C–H activation at neutral pH: a combined NMR and DFT study of polyphenolic compounds

2020 ◽  
Vol 22 (30) ◽  
pp. 17401-17411
Author(s):  
Aneela Fayaz ◽  
Michael G. Siskos ◽  
Panayiotis C. Varras ◽  
M. Iqbal Choudhary ◽  
Atia-tul-Wahab ◽  
...  
Keyword(s):  
Polyphenolic Compounds ◽  
Dft Study ◽  
Dft Studies ◽  
Neutral Ph ◽  
Catalytic Role

NMR and DFT studies demonstrate the unique catalytic role of H2O in aromatic C–H activation which results in a reduction of ΔG# values by a factor of 20–30 kcal mol−1.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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