Unveiling the Secrets of Quantum Mechanics in the Thermal Formation of Pyrrole andFuran
سال انتشار: 1403
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 98
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شناسه ملی سند علمی:
NICEC22_509
تاریخ نمایه سازی: 7 مرداد 1403
چکیده مقاله:
The prediction of polyfuran and polypyrrole heat of formation was done using MP۲ quantumcalculations and DFT computations at the B۳LYP/۶-۳۱۱+G** levels. The outcomes of the ab initio calculationsdemonstrated a remarkable correlation between the anticipated heat of formation for furan and pyrrole andthe results derived from experimental trials
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نویسندگان
Hossein Shirani
Department of Chemistry, Iran University of Science and Technology, P.O. Box ۱۶۸۴۶-۱۳۱۱۴, Tehran, Iran.b Department of Microbiology, Faculty of Biological Sciences and Technology, University of Science and Culture, Tehran, Iran.
Mohanna Badri
Department of Microbiology, Faculty of Biological Sciences and Technology, University of Science and Culture, Tehran, Iran.
Peyvand Ghanbarpour
Water safety research center, food and drug administration, ministry of health and medical education, Tehran, Iran.