Synthesis of New Beta-Amidophosphonates and Theoretical Evaluation of Related Features

سال انتشار: 1400
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 212

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شناسه ملی سند علمی:

JR_AJSE-2-2_006

تاریخ نمایه سازی: 30 مرداد 1401

چکیده مقاله:

This work was done employing theoretical and experimental methodologies to show synthesis process of new compounds in addition to evaluating their features. In this case, phosphorus ylide intermediates were initially resulted from the three-component reaction between dialkyl acetylenedicarboxylate and theophiline in the presence of phosphits ((R’O)۳P). Next, they were converted to stable diastereoisomeric beta-amidophosphonates. Density functional theory (DFT) calculations at the B۳LYP/۶-۳۱۱+G* level of theory indicated that (۲S, ۳S) and/or (۲R, ۳R) diastereomers of phosphonates were about ۱۸-۲۸ kcal/mol more stable than (۲R, ۳S) and/or (۲S, ۳R) diastereomers. As a consequence, the targeted compounds were synthesized and they very confirmed by performing DFT calculations as an advantage of combinations of experimental and theoretical approaches for solving the problems in chemistry.

نویسندگان

Yasaman Ashjaee

Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Nader Zabarjad-Shiraz

Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

Hasan Zandi

Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran