Vibrational spectroscopy of intermediates in benzene-to-pheno conversion by FeO<sup>+</sup>

Altinay, Gokhan; Metz, Ricardo B.

doi:10.1016/j.jasms.2010.01.006

Cited by 23 publications

(18 citation statements)

References 38 publications

(41 reference statements)

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“…In the reflectron region a multipass setup for the IR beam is installed which lets it traverse the ion beam B15 times. 25 The laser wavelength is calibrated using CH 4 absorptions.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Ashraf

Copeland

Kocak

et al. 2015

Phys. Chem. Chem. Phys.

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Vibrational spectra are measured for Fe2(+)(CH4)n (n = 1-3) in the C-H stretching region (2650-3100 cm(-1)) using photofragment spectroscopy, by monitoring the loss of CH4. All of the spectra exhibit an intense peak corresponding to the symmetric C-H stretch around 2800 cm(-1). The presence of a single peak suggests a nearly equivalent interaction between the iron dimer and the methane ligands. The peak becomes slightly blue shifted as the number of methane ligands increases. Density functional theory calculations, B3LYP and BPW91, are used to identify possible structures and predict the spectra. Results suggest that the methane(s) bind in a terminal configuration and the complexes are in the octet spin state.

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“…In the reflectron region a multipass setup for the IR beam is installed which lets it traverse the ion beam B15 times. 25 The laser wavelength is calibrated using CH 4 absorptions.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Ashraf

Copeland

Kocak

et al. 2015

Phys. Chem. Chem. Phys.

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“…For example, phenol offers two competing binding motifs for metal cations, namely, p bonding to the aromatic ring and s bonding to the lone pairs of the oxygen atom of the hydroxyl group. In this case, the formation of p complexes is strongly favored over s complexes for all metal ions, [27,[29][30][31] with the exception of light alkali ions. [32] The situation is different for heterocyclic aromatic nitrogencontaining ligands, such as Py, which frequently bind to the metal ion in a monodentate fashion through the nitrogen lone pair to form an onium-type s complex.…”

Section: Introductionmentioning

confidence: 96%

Infrared Spectrum of the Ag⁺–(Pyridine)₂ Ionic Complex: Probing Interactions in Artificial Metal‐Mediated Base Pairing

Chakraborty¹,

Dopfer²

2011

ChemPhysChem

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The isolated pyridine-Ag(+)-pyridine unit (Py-Ag(+)-Py) is employed as a model system to characterize the recently observed Ag(+)-mediated base pairing in DNA oligonucleotides at the molecular level. The structure and infrared (IR) spectrum of the Ag(+)-Py(2) cationic complex are investigated in the gas phase by IR multiple-photon dissociation (IRMPD) spectroscopy and quantum chemical calculations to determine the preferred metal-ion binding site and other salient properties of the potential-energy surface. The IRMPD spectrum has been obtained in the 840-1720 cm(-1) fingerprint region by coupling the IR free electron laser at the Centre Laser Infrarouge d'Orsay (CLIO) with a Fourier-transform ion cyclotron resonance (FT-ICR) mass spectrometer equipped with an electrospray ionization source. The spectroscopic results are interpreted with quantum chemical calculations conducted at the B3LYP/aug-cc-pVDZ level. The analysis of the IRMPD spectrum is consistent with a σ complex, in which the Ag(+) ion binds to the nitrogen lone pairs of the two Py ligands in a linear configuration. The binding motif of Py-Ag(+)-Py in the gas phase is the same as that observed in Ag(+)-mediated base pairing in solution. Ag(+) bonding to the π-electron system of the aromatic ring is predicted to be a substantially less-favorable binding motif.

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“…Spectroscopy of transition metal-hydrocarbon radicals or ions formed in gas phase reactions has recently attracted considerable attention. Metal ion-hydrocarbon species are largely investigated by infrared or ultraviolet-visible photodissociation or photoelectron spectroscopy, [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] whereas metal atomhydrocarbon radicals are mainly studied by resonant twophoton ionization and dispersed fluorescence, [21][22][23][24] Fourier transform microwave, 25 and mass-analyzed threshold ionization (MATI) spectroscopy. [26][27][28][29][30][31][32][33] Spectroscopic measurements probe the state specific energetics and structures of shortlived species, which are vital for gaining insight into reaction mechanisms and electronic and structural characteristics for efficient bond activation at metal centers.…”

Section: Introductionmentioning

confidence: 99%

Lanthanum-mediated dehydrogenation of butenes: Spectroscopy and formation of La(C4H6) isomers

Cao

Hewage

Yang

2018

The Journal of Chemical Physics

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La atom reactions with 1-butene, 2-butene, and isobutene are carried out in a laser-vaporization molecular beam source. The three reactions yield the same La-hydrocarbon products from the dehydrogenation and carbon-carbon bond cleavage and coupling of the butenes. The dehydrogenated species La(CH) is the major product, which is characterized with mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical computations. The MATI spectrum of La(CH) produced from the La+1-butene reaction exhibits two band systems, whereas the MATI spectra produced from the La+2-butene and isobutene reactions display only a single band system. Each of these spectra shows a strong origin band and several vibrational progressions. The two band systems from the spectrum of the 1-butene reaction are assigned to the ionization of two isomers: La[C(CH)] (Iso A) and La(CHCHCHCH) (Iso B), and the single band system from the spectra of the 2-butene and isobutene reactions is attributed to Iso B and Iso A, respectively. The ground electronic states are A (C) for Iso A and A' (C) for Iso B. The ionization of the doublet state of each isomer removes a La 6s-based electron and leads to the A ion of Iso A and the A' ion of Iso B. The formation of both isomers consists of La addition to the C=C double bond, La insertion into two C(sp)-H bonds, and H elimination. In addition to these steps, the formation of Iso A from the La+1-butene reaction may involve the isomerization of 1-butene to isobutene prior to the C-H bond activation, whereas the formation of Iso B from the La+trans-2-butene reaction may include the trans- to cis-butene isomerization after the C-H bond activation.

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Vibrational spectroscopy of intermediates in benzene-to-pheno conversion by FeO⁺

Cited by 23 publications

References 38 publications

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Infrared Spectrum of the Ag⁺–(Pyridine)₂ Ionic Complex: Probing Interactions in Artificial Metal‐Mediated Base Pairing

Lanthanum-mediated dehydrogenation of butenes: Spectroscopy and formation of La(C4H6) isomers

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Vibrational spectroscopy of intermediates in benzene-to-pheno conversion by FeO+

Cited by 23 publications

References 38 publications

Vibrational spectroscopy and theory of Fe2+(CH4)n (n = 1–3)

Vibrational spectroscopy and theory of Fe2+(CH4)n (n = 1–3)

Infrared Spectrum of the Ag+–(Pyridine)2 Ionic Complex: Probing Interactions in Artificial Metal‐Mediated Base Pairing

Lanthanum-mediated dehydrogenation of butenes: Spectroscopy and formation of La(C4H6) isomers

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Vibrational spectroscopy of intermediates in benzene-to-pheno conversion by FeO⁺

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Vibrational spectroscopy and theory of Fe₂⁺(CH₄)_n (n = 1–3)

Infrared Spectrum of the Ag⁺–(Pyridine)₂ Ionic Complex: Probing Interactions in Artificial Metal‐Mediated Base Pairing