. 2019 Oct 15;9(56):32811–32820. doi: 10.1039/c9ra08007d

Topological parameters including total energy density (H_b, au), Laplacian (∇²ρ_b, au), and electron density (ρ, au) at bond critical points (BCPs) calculated for the X₃–C–H⋯, F₃–C–X⋯, and F–T–F₃⋯π-system complexes at the most favorable H/σ-atom⋯π-system distance.

Noncovalent interaction	π-system	Bond donors	H_b (au)	∇²ρ_b (au)	ρ _b (au)
Hydrogen-bond	BZN	F₃–C–H	0.00073	0.02420	0.00729
		Cl₃–C–H	0.00076	0.03085	0.00955
		Br₃–C–H	0.00079	0.03145	0.00971
		I₃–C–H	0.00080	0.03065	0.00947
	TFB	F₃–C–H	0.00067	0.02085	0.00618
		Cl₃–C–H	0.00072	0.02855	0.00882
		Br₃–C–H	0.00075	0.02960	0.00912
		I₃–C–H	0.00076	0.01225	0.01144
	HFB	F₃–C–H	0.00058	0.01770	0.00519
		Cl₃–C–H	0.00067	0.02855	0.00891
		Br₃–C–H	0.00070	0.03005	0.00936
		I₃–C–H	0.00072	0.02980	0.00926
Halogen-bond	BZN	F₃–C–F	0.00066	0.01370	0.00312
		F₃–C–Cl	0.00050	0.01430	0.00464
		F₃–C–Br	0.00054	0.01480	0.00497
		F₃–C–I	0.00043	0.01380	0.00521
	TFB	F₃–C–F	0.00068	0.01500	0.00345
		F₃–C–Cl	0.00047	0.01440	0.00470
		F₃–C–Br	0.00049	0.01460	0.00497
		F₃–C–I	0.00039	0.01360	0.00522
	HFB	F₃–C–F	0.00068	0.01630	0.00378
		F₃–C–Cl	0.00045	0.01530	0.00495
		F₃–C–Br	0.00046	0.01520	0.00515
		F₃–C–I	0.00035	0.01390	0.00533
Tetrel-bond	BZN	F–C–F₃	0.00063	0.01200	0.00313
		F–Si–F₃	0.00068	0.01320	0.00352
		F–Ge–F₃	0.00071	0.01430	0.00393
		F–Sn–F₃	0.00079	0.01740	0.00493
	TFB	F–C–F₃	0.00065	0.01300	0.00345
		F–Si–F₃	0.00069	0.01380	0.00373
		F–Ge–F₃	0.00071	0.01480	0.00408
		F–Sn–F₃	0.00076	0.01670	0.00476
	HFB	F–C–F₃	0.00074	0.01600	0.00422
		F–Si–F₃	0.00082	0.01700	0.00447
		F–Ge–F₃	0.00086	0.01820	0.00485
		F–Sn–F₃	0.00092	0.01980	0.00536

Topological parameters including total energy density (Hb, au), Laplacian (∇2ρb, au), and electron density (ρ, au) at bond critical points (BCPs) calculated for the X3–C–H⋯, F3–C–X⋯, and F–T–F3⋯π-system complexes at the most favorable H/σ-atom⋯π-system distance.