Synchrotron infrared spectroscopy of the ν4, ν8, ν10, ν11 and ν14 fundamental bands of thiirane

Evans, Corey J.; Carter, Jason P; Appadoo, D.R.T.; Wong, Andy

doi:10.1016/j.jms.2015.07.010

Cited by 7 publications

(3 citation statements)

References 26 publications

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“…(10) and (12) and G J=K a is the J/K dependent Coriolis constant. The matrix elements of the b-type [2] and c-type [10] Coriolis interactions, ab-type [10] Fermi interaction and rovibrational centrifugal distortion parameters [2] are off-diagonal in vibrational quantum numbers. These matrix elements are also off-diagonal in the rotational quantum number K with non-zero values for DK = ±1,…”

Section: Matrix Elements Of the Effective Rovibrational Hamiltonianmentioning

confidence: 99%

Rotational spectra of hydrazoic acid

Vávra

Kania

Koucký

et al. 2017

Journal of Molecular Spectroscopy

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Section: Matrix Elements Of the Effective Rovibrational Hamiltonianmentioning

confidence: 99%

Rotational spectra of hydrazoic acid

Vávra

Kania

Koucký

et al. 2017

Journal of Molecular Spectroscopy

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“…Thiirane, the simplest S-containing heterocyclic compound, is the sulfur analogue of oxirane (ethylene oxide) and it belongs to the C 2 v symmetry point group. Its rotational and vibrational spectra are well known118, as well as those of its major isotopomers119–121. The use of all the experimental moments of inertia measured till now permitted to fit the complete reSE structure reported in Table 1, where the excellent agreement between B3LYP/SNSD and B2PLYP/VTZ SE schemes can be appreciated.…”

Section: Semi-experimental Equilibrium Structuresmentioning

confidence: 91%

Structural features of the carbon–sulfur chemical bond: a semi-experimental perspective

et al. 2016

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In this work semi-experimental and theoretical equilibrium geometries of 10 sulfur-containing organic molecules, as well as 4 oxygenated ones, are determined by means of a computational protocol based on density functional theory. The results collected in the present paper further enhance our online database of accurate semi-experimental equilibrium molecular geometries, adding 13 new molecules containing up to 8 atoms, for 12 of which the first semi-experimental equilibrium structure is reported, to the best of our knowledge. We focus in particular on sulfurcontaining compounds, aiming both to provide new accurate data on some rather important chemical moieties, only marginally represented in the literature of the field, and to examine the structural features of carbon-sulfur bonds in the light of the previously presented linear regression approach. The structural changes issuing from substitution of oxygen by sulfur are discussed to get deeper insights on how modifications in electronic structure and nuclear potential can affect equilibrium geometries. With respect to our previous works, we perform non-linear constrained optimizations of equilibrium SE structures with a new general and user-friendly software under development in our group with updated definition of useful statistical indicators.

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“…Indeed, this basis set worked well for the assignments of photoisomerized products of thiophenol in argon matrices 17 and the fundamental bands of thiirane in the gas phase. 18 The calculated spectral pattern for thiazole (1) is shown in Fig. 2b, and the observed and calculated wavenumbers and the IR intensities are summarized in Table S1 of the ESI † with the assignments of vibrational modes.…”

Section: Ir Spectra Of Thiazole In Argon Matricesmentioning

confidence: 99%