. 2021 May 16;26(10):2956. doi: 10.3390/molecules26102956

Table 4.

Geometrical and QTAIM stacking parameters for acridine rings in fenamic acids–acridine complexes. Symmetry codes: iii = −x + 1, −y, −z + 1; iv = −x + 1, −y + 1, −z; v = −x, −y + 1, −z; vi = −x + 2, −y, −z + 1; vii = −x + 1, −y + 2, −z; viii = −x, −y + 1, −z + 1.

Interaction	r [Å]		CC Distance with Bond Path	ρ(r)	∇²(r)	∇(r)	G(r)	ε(r)	d [Å]
Fenamic acid^…acridine
3.3157	1.4503	C23–C29 ^viii	3.3128	0.0066	0.0180	−0.0029	0.0037	0.8757	0.0555
		C25–C33 ^viii	3.3167	0.0063	0.0179	−0.0028	0.0037	0.2187	0.0343
		C21–C27 ^viii	3.3209	0.0061	0.0177	−0.0028	0.0036	0.0386	0.0287
		C27–C21 ^viii	3.3209	0.0061	0.0177	−0.0028	0.0036	0.0387	0.0287
		C33–C25 ^viii	3.3167	0.0063	0.0179	−0.0028	0.0037	0.2188	0.0344
		C29–C23 ^viii	3.3128	0.0066	0.0180	−0.0029	0.0037	0.8760	0.0555
1
3.3968	1.3990	C27–C31 ^vii	3.4323	0.0056	0.0144	−0.0024	0.0030	0.9382	0.0640
		C29–C33 ^vii	3.3838	0.0056	0.0162	−0.0025	0.0033	0.9147	0.0459
		C33–C29 ^vii	3.3838	0.0056	0.0162	−0.0025	0.0033	0.9147	0.0459
		C31–C27 ^vii	3.4323	0.0056	0.0144	−0.0024	0.0030	0.9382	0.0640
2_stack1				0.0089	0.0328	−0.0052	0.0067	0.0531	0.0132
3.3645	1.4652	C23–C29 ⁱⁱⁱ	3.3719	0.0060	0.0161	−0.0026	0.0033	0.9936	0.0579
		C25–C33 ⁱⁱⁱ	3.3931	0.0056	0.0156	−0.0025	0.0032	0.3451	0.0396
		C21–C27 ⁱⁱⁱ	3.3661	0.0057	0.0162	−0.0025	0.0033	0.1225	0.0345
		C27–C21 ⁱⁱⁱ	3.3661	0.0057	0.0162	−0.0025	0.0033	0.1225	0.0345
		C33–C25 ⁱⁱⁱ	3.3931	0.0056	0.0156	−0.0025	0.0032	0.3451	0.0396
		C29–C23 ⁱⁱⁱ	3.3719	0.0060	0.0161	−0.0026	0.0033	0.9936	0.0579
2_stack2
3.2858	1.7052	C21–C23 ^vi	3.301	0.0066	0.0189	−0.0029	0.0038	0.6102	0.1315
		C23–C21 ^vi	3.301	0.0066	0.0189	−0.0029	0.0038	0.6102	0.1315
3_stack1
3.3645	1.4652	C21–C23 ^v	3.3422	0.0060	0.0173	−0.0027	0.0035	0.4528	0.1053
		C23–C21 ^v	3.3422	0.0060	0.0173	−0.0027	0.0035	0.4528	0.1053
3_stack2
3.4202	1.3813	C23–C29 ^iv	3.4052	0.0057	0.0149	−0.0024	0.0031	0.8305	0.0300
		C33–C25 ^iv	3.4363	0.0052	0.0144	−0.0023	0.0029	0.3814	0.0308
		C21–C27 ^iv	3.4015	0.0053	0.0151	−0.0023	0.0031	0.1980	0.0235
		C27–C21 ^iv	3.4015	0.0053	0.0151	−0.0023	0.0031	0.1980	0.0235
		C25–C33 ^iv	3.4363	0.0052	0.0144	−0.0023	0.0029	0.3814	0.0308
		C29–C23 ^iv	3.4052	0.0057	0.0149	−0.0024	0.0031	0.8305	0.0300

Symbols: ρ(r)—electron density at the bond critical point (BCP); ∇²(r)—Laplacian electron density; V(r)—potential energy density; G(r)—kinetic energy; ε(r)—ellipticity of the electron density; d [Å]—the difference between the length of the bond path and the distance between the atoms linked by this bond.