Fig. 8.

Electronic properties of (a) 3d-structure of ATC; (b) HOMO orbital; (c) LUMO orbital; (d) total electron density; (e) Fukui (f−) function; f Fukui (f+) function

Electronic properties of (a) 3d-structure of ATC; (b) HOMO orbital; (c) LUMO orbital; (d) total electron density; (e) Fukui (f−) function; f Fukui (f+) function