IR spectrum of molecular complexes of sulfuric acid with N2 and NO trapped in solid argon

Givan, A.; Loewenschuss, A.; Nielsen, Claus J.

doi:10.1039/a806635c

Cited by 21 publications

(10 citation statements)

References 25 publications

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“…In what follows, only the anharmonic frequencies will be considered. In this work we have also considered the anharmonic spectra of H 2 SO 4 and the HO 2 radical, which are in a very good agreement with the experimentally observed frequencies; [68][69][70][71][72] given that the differences between the calculated and observed values smaller than 30 cm À1 on average.…”

Section: Infrared Spectrasupporting

confidence: 74%

The reactions of SO3 with HO2 radical and H2O⋯HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4

González

Torrent‐Sucarrat

Anglada

2010

Phys. Chem. Chem. Phys.

111

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The influence of a single water molecule on the gas-phase reactivity of the HO(2) radical has been investigated by studying the reactions of SO(3) with the HO(2) radical and with the H(2)O...HO(2) radical complex. The naked reaction leads to the formation of the HSO(5) radical, with a computed binding energy of 13.81 kcal mol(-1). The reaction with the H(2)O...HO(2) radical complex can give two different products, namely (a) HSO(5) + H(2)O, which has a binding energy that is computed to be 4.76 kcal mol(-1) more stable than the SO(3) + H(2)O...HO(2) reactants (Delta(E + ZPE) at 0K) and an estimated branching ratio of about 34% at 298K and (b) sulfuric acid and the hydroperoxyl radical, which is computed to be 10.51 kcal mol(-1) below the energy of the reactants (Delta(E + ZPE) at 0K), with an estimated branching ratio of about 66% at 298K. The fact that one of the products is H(2)SO(4) may have relevance in the chemistry of the atmosphere. Interestingly, the water molecule acts as a catalyst, [as it occurs in (a)] or as a reactant [as it occurs in (b)]. For a sake of completeness we have also calculated the anharmonic vibrational frequencies for HO(2), HSO(5), the HSO(5)...H(2)O hydrogen bonded complex, H(2)SO(4), and two H(2)SO(4)...H(2)O complexes, in order to help with the possible experimental identification of some of these species.

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Section: Infrared Spectrasupporting

confidence: 74%

The reactions of SO3 with HO2 radical and H2O⋯HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4

González

Torrent‐Sucarrat

Anglada

2010

Phys. Chem. Chem. Phys.

111

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“…[13 -16] For the title compound, the ab initio calculations give these modes at 1420 and 1156 cm −1 , respectively while no bands were observed experimentally. Givan et al [13,15] reported S-(OH) 2 deformation bands at 1178 cm −1 and 1148 cm −1 as weak bands. The weak bands observed at 1161 cm −1 in Raman spectrum and at 1162 cm −1 in HF calculation are assigned as the deformation bands S-(OH) 2 for the title compound.…”

Section: Ir and Raman Spectramentioning

confidence: 99%

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

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The FT-IR and FT-Raman spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering (SERS) was recorded from a silver electrode. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface. The direction of the charge transfer contribution to SERS has been discussed from the frontier orbital theory.

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“…8 Recently we conducted an extensive investigation of molecular H 2 SO 4 and several of its atmospheric molecular complexes. Infrared spectra of pure H 2 SO 4 9 and D 2 SO 4 , 10 as well as H 2 SO 4 complexes with CO, 11 N 2 , NO, N 2 O 2 , 12 HCl, 13 and CO 2 , 14 trapped in solid argon matrices, have been reported. A bonding between the sulfuric acid OH moiety and the respective complexant characterizes all these complexes.…”

Section: Introductionmentioning

confidence: 99%

Infrared spectra and ab initio calculations of matrix isolated dimethyl sulfone and its water complex

Givan

Grothe

Loewenschuss

et al. 2002

Phys. Chem. Chem. Phys.

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IR spectrum of molecular complexes of sulfuric acid with N2 and NO trapped in solid argon

Cited by 21 publications

References 25 publications

The reactions of SO3 with HO2 radical and H2O⋯HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4

The reactions of SO3 with HO2 radical and H2O⋯HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Infrared spectra and ab initio calculations of matrix isolated dimethyl sulfone and its water complex

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