Literature DB >> 17552500

Proton transfer in (HCOOH)2: an IR high-resolution spectroscopic study of the antisymmetric C-O stretch.

Markus Ortlieb1, Martina Havenith.   

Abstract

We report the fully analyzed high-resolution spectrum of the carboxylic acid dimer (HCOOH)2 in the gas phase. High-resolution IR spectra in the region of the antisymmetric C-O stretch vibration have been recorded at 1221.0-1226.7 cm(-1). The data could be fit within experimental uncertainty to a rigid rotor Watson S-reduced Hamiltonian. The vibrational frequency of the C-O vibration is 1225.3430(3) cm(-1). On the basis of the measurement of a tunneling splitting of 0.0158(4)cm(-1) for the lower state and 0.0100(3) cm(-1) for the upper state, we determine a proton-transfer time of 1.0 and 1.7 ns for the ground and the vibrationally excited state, respectively.

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Year:  2007        PMID: 17552500     DOI: 10.1021/jp070763+

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  4 in total

1.  Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity.

Authors:  Kai Töpfer; Silvan Käser; Markus Meuwly
Journal:  Phys Chem Chem Phys       Date:  2022-06-08       Impact factor: 3.945

2.  Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid.

Authors:  Shivanand S Malaganvi; Jayashree Tonannavar Yenagi; J Tonannavar
Journal:  Heliyon       Date:  2019-05-14

3.  Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer.

Authors:  Silvan Käser; Markus Meuwly
Journal:  Phys Chem Chem Phys       Date:  2022-03-02       Impact factor: 3.945

4.  Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme.

Authors:  Hao Liu; Jianwei Cao; Wensheng Bian
Journal:  Front Chem       Date:  2019-10-23       Impact factor: 5.221

  4 in total

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