The dimers of trimethylene sulfide with some hydrogen and halogen bond donors: a theoretical study

Ebrahimi, Ali; Roohi, Hossein; Habibi, S.M.; Behboodi, Ladan

doi:10.1016/j.theochem.2004.10.015

Cited by 7 publications

(4 citation statements)

References 21 publications

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“…III-1 Ab initio calculations (a) TMS : HF 1 : 1 heterodimers. As already shown in previous theoretical 65 and experimental 53 works, two nonequivalent structures were found for the TMS-HF complex, labelled ''axial'' and ''equatorial'' in Fig. 1.…”

Section: Theoretical Resultssupporting

confidence: 80%

“…62,[70][71][72][73][74] The most relevant topological properties are gathered in Table 4. Concerning the 1 : 1 complexes, our results are consistent with those published by Ebrahimi et al 65 The electron density values and their Laplacians are well within the range specified for the existence of the hydrogen bond in terms of electron density (0.002-0.05 a.u.) and its Laplacian (0.024-0.139 a.u.).…”

Section: Iii-2 Topological Descriptions Of Hydrogen Bondingsupporting

confidence: 92%

“…ZPE correction has very little effect on the difference, leading to 122 cm À1 and 121 cm À1 , respectively using harmonic and anharmonic ZPE at the MP2/AVTZ level of theory. Ebrahimi et al 65 found a smaller DE EqÀAx value at the MP2/6-311+G(d,p) level, 73 cm À1 (58 cm À1 with harmonic ZPE correction) but the axial form remains the most stable. However, they found an inversion in the relative stability of the two forms if they take account of the Gibbs free energy, at 298.15 K and 1 atm (DE EqÀAx = À16 cm À1 ) and concluded that the equatorial form is the most stable.…”

Section: Theoretical Resultsmentioning

confidence: 98%

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Axial and equatorial hydrogen-bond conformers between (CH2)3S and H(D)F: Fourier transform infrared spectroscopy and ab initio calculations

Madebène

Asselin

Soulard

et al. 2011

Phys. Chem. Chem. Phys.

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The coexistence of axial and equatorial hydrogen-bonded conformers of 1 : 1 (CH(2))(3)S-HF (and -DF) has been observed in the same adiabatic expansion of a supersonic jet seeded with argon and in a static absorption cell at room temperature. High level calculations computed the axial conformer to be the most stable one with a small energy difference with respect to the equatorial one, in full agreement with previous microwave experiments. On the grounds of band contour simulations of FTIR spectra and ab initio energetic and anharmonic vibrational calculations, two pairs of ν(s) HF donor stretching bands, observed in a series of jet-FTIR spectra at 3457.9 and 3480.5 cm(-1) have been respectively assigned to the axial and equatorial forms of the 1 : 1 complex. In the jet-FTIR spectra series with HF, the assignment of an additional broad band (about 200 cm(-1) higher in frequency with respect to ν(s)) to a 1 : 2 complex has been supported by theoretical investigations. Experimental detection of both axial and equatorial forms of a cyclic trimer has been confirmed by calculated energetic and vibrational properties. The nature of hydrogen bonding has been examined within topological frameworks. The energetic partitioning within the 1 : 1 dimers has been elucidated with SAPT techniques. Interestingly, the interconversion pathway between two 1 : 1 structures has been explored and it was seen that the formation of the 1 : 1 complex affects the interconversion barrier on the ring puckering motion. The band contour analysis of gas phase FTIR experiments provided a consistent set of vibrational frequencies and anharmonic coupling constants, in good agreement with ab initio anharmonic vibrational calculations. Finally, from a series of cell-FTIR spectra recorded at different partial pressures of (CH(2))(3)S and HF monomers, the absorption signal of the 1 : 1 complex could be isolated which enabled to estimate the equilibrium constant K(p) = 0.023 at 298 K for the dimerization.

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Section: Theoretical Resultssupporting

confidence: 80%

Section: Iii-2 Topological Descriptions Of Hydrogen Bondingsupporting

confidence: 92%

Section: Theoretical Resultsmentioning

confidence: 98%

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Axial and equatorial hydrogen-bond conformers between (CH2)3S and H(D)F: Fourier transform infrared spectroscopy and ab initio calculations

Madebène

Asselin

Soulard

et al. 2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…AIM analysis has been successfully applied to study the properties of a variety of conventional and unconventional hydrogen bonds 32–38. On the basis of numerous AIM studies of typical hydrogen bonds (hydrogen is shared by two electronegative atoms) and their characteristics in the charge density, Koch and Popelier39 have established a set of criteria, composed of local properties of ρ at the CPB of the interaction and integrated properties for the H atom.…”

Section: Resultsmentioning

confidence: 99%