Can weak interactions modify the binding properties of a strong nitrogen donor? Unusual N-coordination of a phosphoranylidene-substituted pyrazolone unit towards palladium(ii) centres: an experimental and theoretical study

2005 ◽  
pp. 3155 ◽  
Author(s):  
Antonio J. Mota ◽  
Alain Dedieu ◽  
Pierre Kuhn ◽  
Dominique Matt ◽  
Richard Welter ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Weak Interactions ◽  
Binding Properties ◽  
Nitrogen Donor

Binding properties of cucurbit[7]uril to neutral and protonated amino acids: A theoretical study

2020 ◽  
Author(s):  
Fenfen Ma ◽  
Xiaoyan Zheng ◽  
Jing Xie ◽  
Zesheng Li
Keyword(s):  
Amino Acids ◽  
Theoretical Study ◽  
Binding Properties

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

A theoretical study of the selective alkali and alkaline-earth cation binding properties of valinomycin

1981 ◽  
Vol 20 (S8) ◽  
pp. 109-116 ◽  
Author(s):  
N. Gresh ◽  
C. Etchebest ◽  
O. de la Luz Rojas ◽  
A. Pullman
Keyword(s):  
Alkaline Earth ◽  
Theoretical Study ◽  
Cation Binding ◽  
Binding Properties ◽  
Alkaline Earth Cation ◽  
Earth Cation

New nitrogen-donor pyrazole ligands for excellent liquid–liquid extraction of Fe2+ ions from aqueous solution, with theoretical study

2013 ◽  
Vol 41 (6) ◽  
pp. 3319-3334 ◽  
Author(s):  
Mohamed Khoutoul ◽  
Farid Abrigach ◽  
Abdelkader Zarrouk ◽  
Nour-Eddine Benchat ◽  
Morad Lamsayah ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Theoretical Study ◽  
Liquid Extraction ◽  
Liquid Liquid Extraction ◽  
Nitrogen Donor ◽  
Pyrazole Ligands

ChemInform Abstract: Conformational Features and Anion-Binding Properties of Calix[4]pyrrole: A Theoretical Study.

ChemInform ◽  
2010 ◽  
Vol 32 (37) ◽  
pp. no-no
Author(s):  
Yun-Dong Wu ◽  
Di-Fei Wang ◽  
Jonathan L. Sessler
Keyword(s):  
Theoretical Study ◽  
Anion Binding ◽  
Binding Properties

Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminoterephthalate

2017 ◽  
Vol 461 ◽  
pp. 183-191 ◽  
Author(s):  
Sandeepta Saha ◽  
Chirantan Roy Choudhury ◽  
Carlos J. Gómez-García ◽  
Eugenio Garribba ◽  
Antonio Bauzá ◽  
...  
Keyword(s):  
Coordination Mode ◽  
Theoretical Study ◽  
Weak Interactions

Anion-Binding Properties of the Tripyrrolemethane Group: A Combined Experimental and Theoretical Study

2007 ◽  
Vol 13 (2) ◽  
pp. 657-665 ◽  
Author(s):  
Chagit Denekamp ◽  
Kinga Suwinska ◽  
Hussein Salman ◽  
Yael Abraham ◽  
Yoav Eichen ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Anion Binding ◽  
Binding Properties ◽  
Group A

Anion-Binding Properties of π-Electron Deficient Cavities in Bis(tetraoxacalix[2]arene[2]triazine): A Theoretical Study

2013 ◽  
Vol 117 (18) ◽  
pp. 3844-3851 ◽  
Author(s):  
Xiaoyan Zheng ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Theoretical Study ◽  
Anion Binding ◽  
Binding Properties
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