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The effect of ring size on vibrational spectroscopy and hydrogen bonding properties for the complexes between small ring carbonyl compounds with HF and HCl: Theoretical analysis

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Abstract

The effect of the molecular structure on the properties of C = O…HX (X = F, Cl) bonds was investigated in a set of small cyclic carbonyl compounds, using vibrational spectroscopy and B3LYP/6–311G** calculations. Two main effects were studied: the size of the ring and the inclusion of oxygen atoms in the ring. In these complexes the C = O and H–X participating bonds in the hydrogen–bond are elongated, while others bonds are compressed. The calculated vibrational spectra were interpreted and band assignments were reported. Surface potential energy calculations are carried out with scanning HCl and HF near oxygen atom.

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Authors and Affiliations

  1. Department of Chemistry, Islamic Azad University Mahabad Branch, Islamic Azad University, Mahabad, Iran

    Hossein Hooshyar, Naser Modirshahla & Salah Khanahmadzadeh

  2. Payame Noor University (PNU), Tehran, Iran

    Hossein Hooshyar, Naser Modirshahla & Salah Khanahmadzadeh

  3. Department of Chemistry Science of Research Campus, Islamic Azad University, P.O. Box 14515-775, Tehran, Iran

    Karim Zare

  4. Shahid Beheshty University, Tehran, Iran

    Karim Zare

Authors
  1. Hossein Hooshyar
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  2. Karim Zare
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  3. Naser Modirshahla
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  4. Salah Khanahmadzadeh
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Correspondence to Hossein Hooshyar.

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Hooshyar, H., Zare, K., Modirshahla, N. et al. The effect of ring size on vibrational spectroscopy and hydrogen bonding properties for the complexes between small ring carbonyl compounds with HF and HCl: Theoretical analysis. J Mol Model 15, 247–256 (2009). https://doi.org/10.1007/s00894-008-0359-z

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  • DOI: https://doi.org/10.1007/s00894-008-0359-z

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