Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites

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DEHESTANI MARYAM; Pourestarabadi Sedigheh; Zeidabadinejad Leila

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Journal Paper

Paper Information

Journal: Iranian Journal of Chemistry and Chemical Engineering Year:2018 | Volume:37 | Issue:4 Page(s): 183-192

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Title

Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites

Author(s)

DEHESTANI MARYAM | Pourestarabadi Sedigheh | Zeidabadinejad Leila | Issue Writer Certificate

Keywords

Pyridine

Zeolites

MP2

Fukui function

Abstract

The main interaction between Pyridine and Zeolites leads to form a hydrogen bond between the N atom of Pyridine and OH groups of Zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between Pyridine and a series of acids sites of Zeolites. The calculated structural parameters are the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (Δ E), hardness (η ), softness (S), the absolute electronegativity (χ ), the electrophilicity index (ω ) and the fractions of electrons transferred (Δ N) from Zeolites molecules to Pyridine. We show N atom of Pyridine attacks to the H atom of the OH bridged group of zeolite clusters.

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APA: Copy

DEHESTANI, MARYAM, Pourestarabadi, Sedigheh, & Zeidabadinejad, Leila. (2018). Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), 37(4), 183-192. SID. https://sid.ir/paper/718144/en

Vancouver: Copy

DEHESTANI MARYAM, Pourestarabadi Sedigheh, Zeidabadinejad Leila. Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE)[Internet]. 2018;37(4):183-192. Available from: https://sid.ir/paper/718144/en

IEEE: Copy

MARYAM DEHESTANI, Sedigheh Pourestarabadi, and Leila Zeidabadinejad, “Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites,” IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), vol. 37, no. 4, pp. 183–192, 2018, [Online]. Available: https://sid.ir/paper/718144/en

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