Structural characterization of selectively prepared cationic iron complexes bearing monodentate and bidentate ether ligands using infrared photodissociation spectroscopy

Caër, Sophie Le; Héninger, Michel; Lemaire, Joël; Boissel, P.; Maı̂tre, Philippe; Mestdagh, H.

doi:10.1016/j.cplett.2003.12.080

Cited by 24 publications

(11 citation statements)

References 26 publications

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“…The Fe(DXE) 2 + ions were irradiated for 500 ms with photons of wavelength ranging from 800 to 2000 cm -1 . The IR spectrum obtained (appearing as dashed line in Figure ) has already been reported . Under the conditions used (full laser power) three photofragment ions were observed: Fe(CH 2 O)(DXE) + , Fe(OCH 3 ) 2 (DXE) + , and Fe(DXE)(H) + in smaller amounts.…”

Section: Resultssupporting

confidence: 61%

“…The IRMPD spectroscopy of selectively prepared gas-phase ions has been made possible by the coupling of a mobile FT-ICR mass spectrometer with the infrared free electron laser (FEL) CLIO . Other IR spectra of gas-phase ions were reported using this instrument ,− or the FEL FELIX. − Irradiation of mass-selected ions at a given wavelength leads to multiphoton absorption resulting in ion fragmentation, if this wavelength is absorbed by the ion. The nature and relative amount of the fragments are monitored by mass spectrometry.…”

Section: Resultsmentioning

confidence: 99%

“…Table presents the positions and relative intensities of the different bands observed. Although no quantum chemical calculations were performed on Fe(CO)(DXE) 2 + , the assignment of the vibration modes can be made from comparison with the Fe(DXE) 2 + spectrum, in which the bands were assigned using the theoretical spectrum from ab initio calculations 2 Band Positions and Relative Intensities of the Experimental IRMPD Spectra of Fe(DXE) 2 + and Fe(CO)(DXE) 2 + Ions, along with an Approximate Description of Each Mode Fe(DXE) 2 + [7]Fe(CO)(DXE) 2 + tentative assignmentposition (cm -1 )relative intensityposition (cm -1 )relative intensityligandtype of vibration 1056 1.00 1062 1.00 DXE C terminal −O stretching 1188 0.20 1193 0.20 DXE 1244 0.20 1249 0.10 DXECH 2 twist; CH 3 rock1275 0.15 1287 0.10 1473 0.40 1456 0.33 DXE CH 3 deformation; CH 2 scissoring 1972 0.88 CO CO stretching …”

Section: Resultsmentioning

confidence: 99%

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Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes

et al. 2006

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The fragmentation mechanism of iron complexes bearing a bidentate ligand, dimethoxyethane (CH(3)OCH(2)CH(2)OCH(3), labeled as DXE) has been investigated by means of FT-ICR mass spectrometry (ion-molecule reactions) and infrared multiphoton dissociation spectroscopy. Two possible reaction mechanisms were envisioned for the Fe(DXE)(+) + DXE reaction, leading to the formation of the Fe(CH(2)O)(DXE)(+) ion. The two mechanisms differ in the nature of the neutral molecules formed: CH(3)OC(2)H(5) or CH(2)=CH(2) + CH(3)OH. The combination of ion-molecule reactions, thermochemistry considerations, and IRMPD spectra leads us to suggest that the mechanism involves successive elimination of the neutrals CH(2)=CH(2) and CH(3)OH, the first step of the mechanism being the insertion of the iron atom in the O-C(central) bond.

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Section: Resultssupporting

confidence: 61%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes

et al. 2006

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“…Also at CLIO, Maitre et al (2003) obtained spectra for the ${\rm Fe}({\rm dimethylether})_2^ +$ ion, formed by reaction of ${\rm Fe}({\rm CO})_2^ +$ with neutral dimethylether, with the primary photodissociation pathway being loss of CH 4 . Other iron cation complexes with mono‐ and bi‐dentate ligands (dimethoxyethane) were studied by Le Caer et al (2004). Simon et al (2004) determined the structures of Fe + (butene) complexes formed by different ion‐molecule reactions, and the reductive nitrile coupling in niobium‐acetonitrile complexes was studied by Reinhard et al (2004).…”

Section: Recent Irmpd Experiments Using Free Electron Lasers and Optimentioning

confidence: 99%

Assembly and remodeling of the fibrillar fibronectin extracellular matrix during gastrulation and neurulation in Xenopus laevis

Davidson

Keller

DeSimone

2004

Developmental Dynamics

118

119

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Fibronectin, a major component of the extracellular matrix is critical for processes of cell traction and cell motility. Whole-mount confocal imaging of the three-dimensional architecture of the extracellular matrix is used to describe dynamic assembly and remodeling of fibronectin fibrils during gastrulation and neurulation in the early frog embryo. As previously reported, fibrils first appear under the prospective ectoderm. We describe here the first evidence for regulated assembly of fibrils along the somitic mesoderm/endoderm boundary as well as at the notochord/somitic mesoderm boundary and clearing of fibrils from the dorsal and ventral surfaces of the notochord that occurs over the course of a few hours. As gastrulation proceeds, fibrils are restored to the dorsal surface of the notochord, where the notochord contacts the prospective floor plate. As the neural folds form, fibrils are again remodeled as deep neural plate cells move medially. The process of neural tube closure leaves a region of the ectoderm overlying the neural crest transiently bare of fibrils. Fibrils are assembled surrounding the dorsal surface of the neural tube as the neural tube lumen is restored.

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“…It is well-known that DFT without specific corrections does not appropriately treat the weak, long-range dispersion interactions that are responsible for van der Waals complexes of neutral molecules. − This shortcoming is probably not important in the present cases, where stronger, shorter-range charge-induced multipole interactions provide the stabilization of the encapsulated metal-ion conformations. DFT/B3LYP with an adequate basis set has been found to give acceptably accurate thermochemical and IR spectroscopic predictions for a variety of metal-ion complexes (examples of this large literature can be found in refs − ).…”

Section: Methodsmentioning

confidence: 99%

When Do Molecular Bowls Encapsulate Metal Cations?

Green

Dunbar

2011

J. Phys. Chem. A

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Curved carbon π surfaces have chemical and physical properties suitable for exploitation for chemical microencapsulation and the self-assembly of nanoscale materials. Advances will greatly benefit from more understanding of their host-guest interactions with guests such as metal cations. Here, quantitative predictions are made for the binding of metal cations to three prototypical surfaces using density functional theory calculations: the buckybowls C(20)H(10), C(30)H(10), and C(40)H(10). The focus was on finding the most favorable binding sites, assessing whether binding is more favorable inside or outside the bowl, and exploring factors influencing the binding site preference. Classes of cations studied included small and large monocations and cations with multiple charges: Na(+), Cs(+), NH(4)(+), Ba(+), Ba(2+), and La(3+). Factors found to favor inside binding were large ion size and high ion charge, suggesting that polarization interactions as well as short-range interactions are important in determining the preferred binding sites inside and outside these buckybowls. Unlike monocations, which at best have only a weak tendency toward encapsulation, the multiply charged cations Ba(2+) and La(3+) were found to have a strong driving force toward containment inside the bowls. Coulomb potentials were found to favor cation binding on the outside surface of the bowls, but cation microsolvation through polarization interactions presents a compensating factor that can tip the balance in favor of encapsulation. Knowledge of these factors will be a valuable tool in the design of nanocontainers and the diverse architecture possible with these structural elements.

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Structural characterization of selectively prepared cationic iron complexes bearing monodentate and bidentate ether ligands using infrared photodissociation spectroscopy

Cited by 24 publications

References 26 publications

Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes

Mechanism of C−O Activation in Dimethoxyethane Cationic Iron Complexes

Assembly and remodeling of the fibrillar fibronectin extracellular matrix during gastrulation and neurulation in Xenopus laevis

When Do Molecular Bowls Encapsulate Metal Cations?

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