Resonant two-photon two-color photoionization (R2P2CI) spectra of aniline-Ar
                n
               clusters: Isomer strutures and solvent shifts

Hermine, P.; Parneix, P.; Coutant, B.; Amar, François G.; Bréchignac, Ph.

doi:10.1007/bf01426095

Cited by 57 publications

(78 citation statements)

References 38 publications

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“…9 In the present spectrum of n ) 1, we have been able to discriminate perfectly the two vdW bands b x0 2 and S z0 1 and then to confirm our first assignment. 9 As a matter of fact, this assignment has been recently questioned by Maxton et al 60 in a critical comparison with their Raman spectra.…”

Section: A Aniline-ar and Aniline-ar 2 4a1 Experimental And Tsupporting

confidence: 82%

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

et al. 1997

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An experimental spectroscopic study of the van der Waals aniline-Ar n clusters (n ) 1-6) has been achieved via resonant two-photon two-color ionization, whose results improve the accuracy of the previously reported spectra and complete them by the observation of further structure in the spectra of well-defined structural isomers. These experimental results have been analyzed in detail in relation with molecular dynamics simulations including minimum energy structures calculations, direct spectral simulations, and isomerization dynamics. Two potential energy surfaces, in both the ground S 0 and the electronically excited S 1 states, have been built in order to recover the main experimental observables. They permit the site specific electronic shift additivity rule to be confirmed by the semiclassical spectral simulations and a global picture of the solvation phenomena in this aromatic-rare gas atom system to be provided. In particular, careful examination of the isomerization dynamics helps the general understanding of the structural behavior of these microsolvent clusters.

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Section: A Aniline-ar and Aniline-ar 2 4a1 Experimental And Tsupporting

confidence: 82%

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

et al. 1997

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“…In the aniline-At2 (1+1 isomer), the same behavior is apparent in the simulated spectra. For the 2+ 1 isomer, an intense van der Waals peak appears at about 14 cm-1 and confirms a previous assignment proposed by Hermine et al [7]. The 3+0 simulated electronic spectra shows a VdW progression with a frequency interval of approximatively 16 cm-1.…”

Section: Spectral Shifts and The Site Specific Additivity Rulesupporting

confidence: 85%

“…In particular, this work tends to confirm the importance of a specific anisotropic interaction between the Ar atoms and the nitrogen atom due to resonance effects in the aniline molecule upon excitation from SO to S 1. It is interesting to note that the interaction between the aniline molecule and its local environment (polarizable Ar atoms) may be perfectly described by the simple site specific additivity rule previously proposed [7,8]. More generally, the empirical parametrization of this phenomenon (loss of dispersion energy when the Ar atoms takes a position near the nitrogen atom) employed in our potential model is a point of departure for a more precise electronic description.…”

Section: Spectral Shifts and The Site Specific Additivity Rulementioning

confidence: 97%

Semiclassical simulation of electronic spectra in aniline-Arn clusters

Parneix

Amar

Bréchignac

1993

Z Phys D - Atoms, Molecules and Clusters

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Abstract. We present results of semiclassical simulations of the dectronic spectra and dynamics of aniline-At n (1_~n_~3) dusters. The spectral density formalism of Mukamel [3] is used to generate the spectra from the time dependent energy difference of the SO and S 1 states of aniline solvated by the argon atoms. A repulsive Ar-N interaction is incorporated in the Hamiltouian of the S1 state; this term permits a quantitative prediction of the origin shifts of the SI<--S0 transition (both red and blue shifts) for all the dusters studied. The temperature dependence of the spectrum of aniline-Ar2 is correlated with the underlying dynamics of this cluster.

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“…Symmetry [19,28,32,55] These were, however, not considered in detail further because they were not detected in the current experiments.…”

Section: Speciesmentioning

confidence: 62%

Microsolvation of the 4‐Aminobenzonitrile Cation (ABN⁺) in a Nonpolar Solvent: IR Spectra of ABN⁺L_n (L=Ar and N₂, n≤4)

et al. 2012

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IR photodissociation (IRPD) spectra of mass-selected cluster ions of 4-aminobenzonitrile (ABN(+)) with up to four Ar and N2 ligands are recorded over the spectral range of the N-H stretching vibrations (ν(s/a)) of ABN(+) in its (2)B1 ground electronic state. ABN(+)-L(n) clusters are produced in an electron impact cluster ion source, which predominantly generates the most stable isomer of a given cluster ion. Vibrational frequency shifts of ν(s/a) provide information about the sequential microsolvation process of ABN(+) in a nonpolar solvent. In ABN(+)-(N2)n, the first two ligands fill a first subshell by forming hydrogen bonds to the acidic protons of the amino group, whereas further ligands bind more weakly to the aromatic ring (π bonds). Although the preferred cluster growth sequence in ABN(+)-Ar(n) is similar, several isomers are observed because the hydrogen bonds are only slightly stronger than the π bonds. Quantum chemical calculations at the M06-2X/aug-cc-pVTZ level confirm the cluster growth sequence derived from the IR spectra and provide further details of the intermolecular potential. The calculated binding energies of D0(H)=532 and 895 cm(-1) for hydrogen-bonded and D0(π)=512 and 530 cm(-1) for π-bonded Ar and N2 ligands are consistent with the observed photofragmentation branching ratios. Comparison between ABN(+)-L(n) and the corresponding clusters with the aniline cation demonstrates that the NH protons of the amino group become slightly more acidic upon H→CN substitution at the para position. Comparison between charged and neutral ABN((+))-L dimers indicates that ionization switches the preferred ion-ligand binding motif from π to hydrogen bonding.

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Resonant two-photon two-color photoionization (R2P2CI) spectra of aniline-Ar n clusters: Isomer strutures and solvent shifts

Cited by 57 publications

References 38 publications

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Semiclassical simulation of electronic spectra in aniline-Arn clusters

Microsolvation of the 4‐Aminobenzonitrile Cation (ABN⁺) in a Nonpolar Solvent: IR Spectra of ABN⁺L_n (L=Ar and N₂, n≤4)

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Resonant two-photon two-color photoionization (R2P2CI) spectra of aniline-Ar n clusters: Isomer strutures and solvent shifts

Cited by 57 publications

References 38 publications

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Semiclassical simulation of electronic spectra in aniline-Arn clusters

Microsolvation of the 4‐Aminobenzonitrile Cation (ABN+) in a Nonpolar Solvent: IR Spectra of ABN+Ln (L=Ar and N2, n≤4)

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Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Structure, Dynamics, and Spectroscopy of Aniline−(Argon)_n Clusters. 1. Experimental Spectra and Interpretation for n = 1−6

Microsolvation of the 4‐Aminobenzonitrile Cation (ABN⁺) in a Nonpolar Solvent: IR Spectra of ABN⁺L_n (L=Ar and N₂, n≤4)