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. 2020 Mar 24;10(20):11816–11822. doi: 10.1039/d0ra00474j

ESPs parameter of FMTNTa.

Compd FMTNT
A2 225.6075
A +2 114.6023
A 2 111.0052
A +/A 1.0324
V s +/(kcal mol−1) 20.4765
V s /(kcal mol−1) −11.7403
a

A the total surface area; A+ the surface area of the positive charge; A the surface area of the negative charge; Vs+ the strength of the electrostatic potential in the positive charge region; Vs the strength of the electrostatic potential in the negative charge region.