An Industrial Approach to Production of Tofacitinib Citrate (TFC) as an Anti-COVID-19 Agent: A Joint Experimental and Theoretical Study

Figure 5

HOMO and LUMO (FMO) orbitals of TFC as well as the geometrical structure of the most stable state of TFC optimized at the B3LYP/6-311G(d,p) level of theory. (a) TFC HOMO. (b) TFC LUMO. (c) TFC (side view). (d) TFC (upper view). (e) TFC.

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