Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study

Chiavarino, Barbara; Crestoni, Maria Elisa; Fornarini, Simonetta; Taioli, Simone; Mancini, Ines; Tosi, Paolo

doi:10.1063/1.4732583

Cited by 46 publications

(44 citation statements)

References 43 publications

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“…IRMPD spectroscopy has been widely applied to characterize the structure of metal-cationized complexes [90][91][92][93][94][95][96][97][98][99] and notably of metal/DNA blocks species. [33,34,[100][101][102][103][104] Presently, the IRMPD spectra were recorded in the 1000-1900 cm À1 energy range.…”

Section: Irmpd Spectrum Of the [Pb(c)àh] + Complexmentioning

confidence: 99%

Gas‐Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple‐Photon Dissociation Spectroscopy Study

et al. 2014

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Gas-phase interactions between Pb(2+) ions and cytosine (C) were studied by combining tandem mass spectrometry, infrared multiple photon dissociation spectroscopy, and density functional theory (DFT) calculations. Both singly and doubly charged complexes were generated by electrospray. The [Pb(C)-H](+) complex was extensively studied, and this study shows that two structures, involving the interaction of the metal with the deprotonated canonical keto-amino tautomer of cytosine, are generated in the gas phase; the prominent structure is the bidentate form involving both the N1 and O2 electronegative centers. The DFT study also points out a significant charge transfer from the nucleobase to the low-lying p orbitals of the metal and a strong polarization of the base upon complexation. The various potential energy surfaces explored to account for the fragmentation observed are consistent with the high abundance of the [PbNH2](+) fragment ion.

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Section: Irmpd Spectrum Of the [Pb(c)àh] + Complexmentioning

confidence: 99%

Gas‐Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple‐Photon Dissociation Spectroscopy Study

et al. 2014

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“…DFT-based simulations have been used successfully to investigate a wide spectrum of phenomena, ranging from the response to macroscopic electric fields, 38,39 melting, 40 and adsorption, 41,42 although several known failures exist, such as underestimation of the band-gap in insulators and semiconductors. 43,44 The unit cell we used in the calculation measures 26.9 Å along the short diagonal, while the spacing between the adatoms is 7.68 Å within the triangular subunit, 6.65 Å across the boundary of the triangle, and the diameter of the corner hole is 13.3 Å.…”

Section: Bo-dft Simulation Of the C 60 -Si(111)-(7×7) Collisionmentioning

confidence: 99%

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Taioli

Garberoglio

Simonucci

et al. 2013

The Journal of Chemical Physics

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In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-ofequilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C 60 collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C 60 impact on the Si surface is in good agreement with our experimental findings.

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“…An interesting example of redox chemistry is represented by the interaction of copper(II) with phenoxy ligands (for other studies with redox-active ligands see Cerchiaro et al, 2004;Chiavarino et al, 2012;Brea et al, 2013). A series of gas phase studies were carried out in order to investigate the [Cu(PhO)] þ complex (Ph ¼ phenyl).…”

Section: B Interaction Of Copper(ii) With Redox-active Ligandsmentioning

confidence: 99%

Copper‐catalyzed reactions: Research in the gas phase

Tsybizova

Roithová

2015

Mass Spectrometry Reviews

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Electrospray ionization mass spectrometry (ESI-MS) is becoming an important tool for mechanistic studies in organic and organometallic chemistry. It allows investigation of reaction mixtures including monitoring of reactants, products, and intermediates, studying properties of the intermediates and their reactivity. Studying the reactive species in the gas phase can be advantageously combined with theoretical calculations. This review is focused on ESI-MS studies of copper-catalyzed reactions. Possible effects of the electrospray process on the transfer of the copper complexes to the gas phase are discussed. The plethora of mass spectrometric approaches is demonstrated on copper mediated C-H activations, cross coupling reactions, rearrangements, organocuprate chemistry, and other examples.

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Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study

Cited by 46 publications

References 43 publications

Gas‐Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple‐Photon Dissociation Spectroscopy Study

Gas‐Phase Interactions between Lead(II) Ions and Cytosine: Tandem Mass Spectrometry and Infrared Multiple‐Photon Dissociation Spectroscopy Study

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Copper‐catalyzed reactions: Research in the gas phase

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