Email this article Quantum Chemical Relationship between Generalized Anomeric Effect and Thermodynamic Parameters in M2Cl2 (M = O, S, Se)
- Authors: Mokhayeri Z.1, Fazaeli R.2
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Affiliations:
- Department of Chemistry, Arak Branch, Islamic Azad University
- Department of Chemistry, South Tehran Branch, Islamic Azad University
- Issue: Vol 64, No 14 (2019)
- Pages: 1819-1824
- Section: Theoretical Inorganic Chemistry
- URL: https://bakhtiniada.ru/0036-0236/article/view/169645
- DOI: https://doi.org/10.1134/S0036023619140146
- ID: 169645
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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.
About the authors
Z. Mokhayeri
Department of Chemistry, Arak Branch, Islamic Azad University
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Arak
R. Fazaeli
Department of Chemistry, South Tehran Branch, Islamic Azad University
Author for correspondence.
Email: r_fazaeli@azad.ac.ir
Iran, Islamic Republic of, Tehran, P.O. Box 11365-4435
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