Computational insight into the quantum chemistry, interaction and adsorption energy of aminopolycarboxylic acid chelating agents towards metal cations

2021 ◽  
pp. 113579
Author(s):  
Muhammad Haziq Ridzwan ◽  
Muhamad Kamil Yaakob ◽  
Zubainun Mohamed Zabidi ◽  
Ahmad Sazali Hamzah ◽  
Zurina Shaameri ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Adsorption Energy ◽  
Chelating Agents ◽  
Metal Cations ◽  
Insight Into ◽  
Aminopolycarboxylic Acid

Computational predictions of metal-macrocycle stability constants require accurate treatments of local solvent and pH effects

2021 ◽  
Author(s):  
Brian Gentry ◽  
Tae Hoon Choi ◽  
William S. Belfield ◽  
John A. Keith
Keyword(s):  
Quantum Chemistry ◽  
Rational Design ◽  
Chelating Agents ◽  
Ph Effects ◽  
Detailed Understanding ◽  
Metal Interactions ◽  
Solvent Phase ◽  
Computational Quantum Chemistry ◽  
Computational Predictions ◽  
Computational Quantum

Rational design of molecular chelating agents requires a detailed understanding of physicochemical ligand-metal interactions in solvent phase. Computational quantum chemistry methods should be able to provide this, but computational reports...

scholarly journals Molecular insight into carboxylic acid–alkali metal cations interactions: reversed affinities and ion-pair formation revealed by non-linear optics and simulations

2019 ◽  
Vol 21 (21) ◽  
pp. 11329-11344 ◽  
Author(s):  
Adrien Sthoer ◽  
Jana Hladílková ◽  
Mikael Lund ◽  
Eric Tyrode
Keyword(s):  
Carboxylic Acid ◽  
Alkali Metal ◽  
Metal Cations ◽  
Pair Formation ◽  
Alkali Metal Cations ◽  
Linear Optics ◽  
Acid Moiety ◽  
Non Linear Optics ◽  
Relative Affinity ◽  
Insight Into

Alkali metal cations’ relative affinity to the carboxylic acid moiety is pH dependent, and typically remain hydrated.

Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study

2018 ◽  
Vol 122 (18) ◽  
pp. 4499-4507 ◽  
Author(s):  
Xiang-He Kong ◽  
Qun-Yan Wu ◽  
Cong-Zhi Wang ◽  
Jian-Hui Lan ◽  
Zhi-Fang Chai ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Relativistic Quantum ◽  
Extraction Mechanism ◽  
Relativistic Quantum Chemistry ◽  
Insight Into

scholarly journals Fluorescent phenanthridine-based calix[4]arene derivatives: synthesis and thermodynamic and computational studies of their complexation with alkali-metal cations

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23900-23914 ◽  
Author(s):  
Marina Tranfić Bakić ◽  
Dijana Jadreško ◽  
Tomica Hrenar ◽  
Gordan Horvat ◽  
Josip Požar ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Cations ◽  
Computational Studies ◽  
The Novel ◽  
Alkali Metal Cations ◽  
Complexation Reactions ◽  
Insight Into

The novel calix[4]arenes exhibiting prominent fluorescence were shown to be potential sensitive fluorimetric cation sensors. Comprehensive experimental and computational studies provided detailed insight into the corresponding complexation reactions.

Insight into the design of defect electrocatalysts: From electronic structure to adsorption energy

2019 ◽  
Vol 31 ◽  
pp. 47-68 ◽  
Author(s):  
Chao Xie ◽  
Dafeng Yan ◽  
Wei Chen ◽  
Yuqin Zou ◽  
Ru Chen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Adsorption Energy ◽  
Insight Into

Computational insight into hydrogen persulfide and a new additive model for chemical and biological simulations

2019 ◽  
Vol 21 (29) ◽  
pp. 15988-16004 ◽  
Author(s):  
Esam A. Orabi ◽  
Gilles H. Peslherbe
Keyword(s):  
Quantum Chemistry ◽  
Additive Model ◽  
Molecular Complexes ◽  
Quantum Chemistry Calculations ◽  
High Level ◽  
Hydrogen Persulfide ◽  
Insight Into

From high-level quantum chemistry calculations of H2S2molecular complexes to the development of a hydrogen persulfide model for chemical and biological simulations.

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