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FTIR and Ab Initio Studies of Diisopropylsulfoxide and its Solutions

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Abstract

Fourier transform infrared (FTIR) measurements, ab initio quantum chemical calculations at the restricted Hartree–Fock (RHF) level and density functional theory (DFT) calculations have been performed to study molecular interactions in pure diisopropylsulfoxide (DiPSO) and the binary mixtures DiPSO/CCl4 and DiPSO/water. The optimized molecular geometry, vibrational wavenumbers, dipole moments and several thermodynamic parameters of free DiPSO and DiPSO/water 1:1 complex in the ground state were calculated using the RHF and B3LYP methods with the 6-31G(d) basis set. A fitting procedure has been performed for both SO and CH stretching regions and a detailed spectral interpretation has been done based on the data obtained from ab initio calculations, infrared spectra and band deconvolution analysis.

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Acknowledgement

This work was partly supported by the Armenian State Committee of Science.

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  1. Department of Physical Chemistry, Yerevan State University, 0025, Yerevan, Armenia

    Liana S. Gabrielyan

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  1. Liana S. Gabrielyan
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Correspondence to Liana S. Gabrielyan.

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Gabrielyan, L.S. FTIR and Ab Initio Studies of Diisopropylsulfoxide and its Solutions. J Solution Chem 46, 759–776 (2017). https://doi.org/10.1007/s10953-017-0600-4

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  • DOI: https://doi.org/10.1007/s10953-017-0600-4

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