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Effect of Symmetry State and Electron Delocalization on the Conformational and Structural Properties of S2X2 (S2F2/S2Cl2/S2Br2)

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

Disulfide dihalides with XYYX structures [S2F2 (1), S2Cl2 (2), S2Br2 (3)] have ground state skew (C2) and transition state trans (C2h) and cis (C2v) conformations. Natural bond orbital (NBO) analysis have shown that the stability energy is higher for LP2S2 → \(\sigma _{{{\text{S3}} - {\text{X4}}}}^{*}\) electron delocalization from donor to acceptor orbitals in the form of skew. The generalized anomeric effect (GAE) associated with LP2S2 → \(\sigma _{{{\text{S3}} - {\text{X4}}}}^{*}\) (* – anti bonding symbol) and LP3X4 → \(\sigma _{{{\text{S2}} - {\text{S3}}}}^{*}\) electron delocalization of GAE (C2)-GAE (C2h) and GAE (C2)-GAE (C2v) decreased from compound 1 to 3. ΔWBI, ΔG, ΔH, ΔE0 and Δη and the conformational and structural characters of compounds 1 to 3 were calculated and discussed by various ab initio methods.

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Authors and Affiliations

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

    Z. Mokhayeri

  2. Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, Iran

    R. Fazaeli

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  1. Z. Mokhayeri
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  2. R. Fazaeli
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Correspondence to R. Fazaeli.

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Mokhayeri, Z., Fazaeli, R. Effect of Symmetry State and Electron Delocalization on the Conformational and Structural Properties of S2X2 (S2F2/S2Cl2/S2Br2). Russ. J. Phys. Chem. B 16, 809–819 (2022). https://doi.org/10.1134/S1990793122050062

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  • DOI: https://doi.org/10.1134/S1990793122050062

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