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Quantum Chemical Relationship between Generalized Anomeric Effect and Thermodynamic Parameters in M2Cl2 (M = O, S, Se)

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

Compounds such as dioxygen dichloride (1), disulfur dichloride (2), and diselenium dichloride (3) have been investigated using LC-BLYP, LC-ωPBE and B3LYP with aug-cc-pVmZ basis set (m: 2, 3, 4). Natural Bond Orbital (NBO) analysis has been performed on skew (C2), trans (C2h) and cis (C2v) conformations. The results indicated that the resonance energy associated with electron delocalization in molecules 1 to 3 in C2 conformation is 13.75, 22.76, and 17.99 kcal/mol, respectively, and is directly related to the off-diagonal elements (Fij). In addition, the Generalized Anomeric Effect (GAE) associated with electron delocalization is increased from molecules 1 to 2 and decreased from molecules 2 to 3.

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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, P.O. Box 11365-4435, 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. Quantum Chemical Relationship between Generalized Anomeric Effect and Thermodynamic Parameters in M2Cl2 (M = O, S, Se). Russ. J. Inorg. Chem. 64, 1819–1824 (2019). https://doi.org/10.1134/S0036023619140146

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