Metal-ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands

Ortolan, Alexandre O.; Caramori, Giovanni F.; Garcia, Leone C.; Parreira, Renato L.T.; Bento, Mariana Vilas Boas

doi:10.1016/j.jorganchem.2016.12.005

Cited by 3 publications

(2 citation statements)

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“…Direct comparison between 1 ·BF 4 – with the X-ray of [Ru(η 6 - p -cymene) 4 (η 6 :η 6 :η 6 :η 6 -calix[4]arene-2H)]·(BF 4 ) 6 (Figure S1 – Supporting Information) reveals that the chosen level of theory (ZORA-BP86-D3/TZ2P) successfully reproduces several experimental bond lengths and angles, which are all reported in Table S1. The ZORA-BP86-D3/TZ2P scheme was chosen based in its previous success to reproduce experimental geometries in our studies with heterocalixarenes, metalated heterocalixarenes, and also with other organometallic complexes of ruthenium(II) …”

Section: Resultsmentioning

confidence: 99%

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

et al. 2018

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The physical nature of the noncovalent interactions involved in anion recognition was investigated in the context of metalated calix[4]arene hosts, employing Kohn−Sham molecular orbital (KS-MO) theory, in conjunction with a canonical energy decomposition analysis, at the dispersion-corrected DFT level of theory. Computed data evidence that the most stable host−guest bonding occurs in ruthenium complexed hosts, followed by technetium and molybdenum metalated macrocyclic receptors. Furthermore, the guest's steric fit in the host scaffold is a selective and crucial criterion to the anion recognition. Our analyses reveal that coordinated charged metals provide a larger electrostatic stabilization to anion recognition, shifting the calixarenes cavity toward an electron deficient acidic character. This study contributes to the design and development of new organometallic macrocyclic hosts with increased anion recognition specificity.

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Section: Resultsmentioning

confidence: 99%

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

et al. 2018

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“…for Ag + and Cu + ) and quite recently this ability has been shown for the fluorine anion 47 . Tuning the host‐guest interactions by modification of the [2 3 ](1,2,3)cyclophane structure has recently been studied by Misturini et al 48 It is worth mentioning that the presence of benzene rings in the structure of cyclophanes makes them good ligands in larger molecular systems, especially organometallic complexes 49–51 . An example may be the representative [Ru( η 6 ‐C n H n )(NH 3 ) 3 ] 2+ ( n = 16, 18, 20, 22, 24) complexes, containing multibridged cyclophanes as ligands 50 …”

Section: Introductionmentioning

confidence: 99%

Endo‐ and exohedral complexes of superphane with cations

Jabłoński

2022

J Comput Chem

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Quite recently it has been shown in a previous study that superphane, that is, [2.2.2.2.2.2](1,2,3,4,5,6)cyclophane, is a very convenient molecule in the study of endohedral complexes and especially in the study of the influence of the caged entity (i.e., guest) on the structure of the host molecule. This advantage results from the presence of two parallel benzene rings joined together by six quite flexible ethylene bridges (spacers). This article examines the energetic and structural properties of endo‐ and exohedral complexes of superphane with the following cations: H+, Li+, Na+, K+, Be2+, Mg2+, Ca2+, B3+, Al3+, Ga3+. The stability of endohedral complexes has been shown to be strongly dependent on the charge and radius of the caged cation. The inclusion of the cation inside the superphane molecule causes its ‘swelling’, which is manifested by an increase in the distance between the benzene rings and elongations of the ring and spacer C–C bonds. In the case of exohedral complexes, three forms are investigated: with the cation above the benzene ring, with the cation interacting with the superphane window in the equatorial position, and with the cation interacting with the center of the C–C spacer bond. The first of these forms has been shown to be preferred. The cation⋯acceptor distance depends on the cation radius. Among the cations investigated, H+ and Be2+ are particularly reactive and predisposed to induce significant structural changes in the superphane molecule, forming C–H bond or C–Be–C bridges, respectively.

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Trapping and sensing of hazardous insecticides by chemically modified single walled carbon nanotubes

Bandyopadhyay

Ghosh

Pati

2017

Phys. Chem. Chem. Phys.

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The use of insecticides in agriculture is a common practice all over the world, but they are often known to be harmful towards the human body. This requires attention by experimentalists and theorists alike. In this work, using Born-Oppenheimer molecular dynamics (BOMD) and density functional theory (DFT) calculations, we have demonstrated the efficient trapping of several hazardous insecticide molecules on a carbon nanotube (CNT) surface. Our BOMD simulations suggest that under ambient conditions, though pristine CNTs are quite inefficient, transition metal atom (TM) incorporated nitrogen doped CNTs can trap the hazardous molecules at room temperature efficiently. Thorough investigations exhibit the presence of strong η bonding between the aromatic group of the pesticide and the TM adatom of the defective CNT, leading to the trapping of the molecules on the CNT surface. These CNTs are efficient trapping agents even in the presence of water and quite robust for any pesticides with aromatic group(s) in them. Furthermore, interestingly, the charge transfer interactions between the molecules and the defective CNTs lead to molecule specific optical absorption spectra of the composites, effectively developing defective CNTs as a detective optical sensor for pesticide molecules.

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Metal-ligand bonding situation in ruthenophanes containing i,j-xylylene-linked bis(NHC)cyclophane ligands

Cited by 3 publications

References 77 publications

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Endo‐ and exohedral complexes of superphane with cations

Trapping and sensing of hazardous insecticides by chemically modified single walled carbon nanotubes

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