Nitrogen-Containing Heterocyclic Comp ounds Amination: DFT Energy Level alignment

Salts c ontaining N -amino cations derived from nitrogen-containin g heteroaromatic comp ounds are widely used as reagents for amination of arenes [۱] and for the synthesis of v arious heterocyclic comp ounds thro ugh the corresponding imines [۲]. Compounds possessing an N-aminopyridinium fragment were proposed as components of photo thermo graphic ele ments [۳], The goal of t he present w ork was to reveal factors determining the reactivity of nitrogen-containing hetero aromatic co mpounds by using sodium in liquid ammonia. The mechanism of this r eaction is also known as SNH reactions. This study research purpose is the re action energ y levels alig nment by quantum me chanics calculations in B۳LYP/۶-۳۱۱ +G** level of theory

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Nitrogen-Contai ning Heteroc yclic ، Amin ation ، DFT