Table 3. Topological Parameters for Intermolecular Interactions in Dimers of 1–4^a.

dimer	interaction	Rij	ρ(r)	∇2ρ(r)	V(r)	G(r)	H(r)	|−V(r)/G(r)|	De
Compound 1
I	N2–H21···S1	2.456	0.128	1.072	–29.7	29.5	–0.3	1.01	3.6
IV	C9–H12···C14	2.896	0.038	0.411	–6.7	9.0	2.3	0.75	0.8
Compound 2
I	N1–H20···S1	2.453	0.128	1.166	–31.5	31.6	0.1	1.00	3.8
	N2–H21···S1	2.452	0.129	1.150	–31.1	31.2	0.1	1.00	3.7
	N2–H21···C17(π)	3.208	0.048	0.537	–9.5	12.0	2.6	0.79	1.1
II	C5–H6···S1	2.981	0.053	0.544	–10.0	12.4	2.4	0.81	1.2
VIII	C8–H11···Br1	2.952	0.050	0.549	–9.8	12.4	2.6	0.79	1.2
Compound 3
I	N1–H20···S1	2.418	0.138	1.194	–34.2	33.3	–0.8	1.02	4.1
	N1–H20···C5(π)	3.403	0.049	0.557	–9.8	12.5	2.7	0.78	1.2
	N2–H21···S1	2.471	0.124	1.141	–30.2	30.7	0.4	0.99	3.6
II	C10–H7···S1	2.945	0.056	0.571	–10.6	13.1	2.5	0.81	1.3
VII	C15–H15···Cl1	2.939	0.040	0.480	–7.7	10.4	2.7	0.74	0.9
Compound 4
I	N1–H20···S1	2.589	0.100	0.960	–21.0	23.6	2.6	0.89	2.5
II	C3–H2···S1	2.916	0.055	0.536	–9.7	12.1	2.5	0.80	1.2
VII	C11–H8···F1	2.632	0.042	0.537	–10.1	12.3	2.3	0.81	1.2

^aρ(r): electron density (e/ų), ∇²ρ(r): Laplacian of electron density (e/Å⁵); V(r): potential energy density, G(r): kinetic energy density; H(r): total energy density; R_ij: bond path (Å), D_e = −0.5 × V(r) in kcal mol^–1, and the values of V(r), G(r), and H(r) are given in kJ mol^–1 bohr^–3.