Mono- and poly-ligated complexes of Zn2+: Anab initio analysis of the metal-ligand interaction energy

1995 ◽  
Vol 16 (7) ◽  
pp. 843-855 ◽  
Author(s):  
Nohad Gresh ◽  
Walter J. Stevens ◽  
Morris Krauss
Keyword(s):  
Interaction Energy ◽  
Ligand Interaction ◽  
Metal Ligand

Metal–ligand interaction of Ti–C6H6 complex size-selected by a 2-m long electrostatic hexapole field

2003 ◽  
Vol 369 (1-2) ◽  
pp. 55-59 ◽  
Author(s):  
Kohei Imura ◽  
Hiroshi Ohoyama ◽  
Toshio Kasai
Keyword(s):  
Ligand Interaction ◽  
Metal Ligand

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.

Insight of the Metal–Ligand Interaction in f‐Element Complexes by Paramagnetic NMR Spectroscopy

2019 ◽  
Vol 25 (17) ◽  
pp. 4435-4451 ◽  
Author(s):  
Matthieu Autillo ◽  
Laetitia Guerin ◽  
Thomas Dumas ◽  
Mikhail S. Grigoriev ◽  
Alexandre M. Fedoseev ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Paramagnetic Nmr ◽  
Ligand Interaction ◽  
Metal Ligand

Cobalt(ii) ions detection using carbon dots as an sensitive and selective fluorescent probe

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67481-67487 ◽  
Author(s):  
Depeng Kong ◽  
Fanyong Yan ◽  
Ziyi Han ◽  
Jinxia Xu ◽  
Xingfei Guo ◽  
...  
Keyword(s):  
Fluorescent Probe ◽  
Carbon Dots ◽  
Fluorescent Detection ◽  
Ligand Interaction ◽  
Metal Ligand

Carbon dots were explored for fluorescent detection of Co2+ through metal–ligand interaction. Moreover, the quenched fluorescence can be turned on with the addition of biothiols, which demonstrates the possible mechanism.

scholarly journals Computational design of novel cyclic urea as HIV-1 protease inhibitor

2007 ◽  
Vol 5 (4) ◽  
pp. 1064-1072 ◽  
Author(s):  
Manga Vijjulatha ◽  
S. Kanth
Keyword(s):  
Biological Activity ◽  
Interaction Energy ◽  
Model Equation ◽  
Computational Design ◽  
Docking Studies ◽  
Computational Techniques ◽  
Ligand Interaction ◽  
Protein Ligand Interaction ◽  
Adme Properties ◽  
Hiv 1

AbstractA series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction energy. These novel molecules were designed by substituting the P 1/P′ 1 positions (4th and 7th position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability, indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity (log 1/K i ) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress.

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