Sulfate Sulfuric Acid (SUSA)/NaNO2: Efficient Procedure for N-Nitrosation of Secondary Amines and DFT Studies of the Products
Publish place: Chemical Methodologies، Vol: 3، Issue: 4
Publish Year: 1398
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_CHM-3-4_001
تاریخ نمایه سازی: 20 مهر 1398
Abstract:
We present the preparation and characterization of sulfate sulfuric acid (SUSA) for the first time. The SUSA showed the best activity in efficient nitrosation of secondary amines under mild condition with excellent yields. Sulfate sulfuric acid (SUSA), is a safe, stable and recyclable solid acid and is a suitable reagent for many organic reactions. The quantum theoretical calculations for products (2a-j) were performed by density functional theory (DFT/B3LYP/6-31+G*). Natural charge, frontier molecular orbitals (FMOs), total density of states (DOS), molecular electrostatic potential (MEP) and NBO analysis of the products were investigated by theoretical calculations. Also, molecular properties such as ionisation potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ) and electrophilicity (ω) were obtained for products.
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Authors
Lotfi Shiri
Department of Chemistry, Faculty of Science, Ilam University, P.O. Box ۶۹۳۱۵۵۱۶, Ilam, Iran
Davood Sheikh
Young Researchers & Elite Club, Hamedan Branch, Islamic Azad University, Hamedan, Iran
Sakineh Janinia
Department of Chemistry, Faculty of Science, Ilam University, P.O. Box ۶۹۳۱۵۵۱۶, Ilam, Iran
Masoome Sheikhi
Young Researchers & Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran
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