TABLE 2.
Geometrical parameter (bond-length) and topological parameters for bonds of interacting atoms of intra- and intermolecular hydrogen bonding interactions of dimer model of cocrystal: electron density (ρBCP), Laplacian of electron density (∇2ρBCP), electron kinetic energy density (GBCP), electron potential energy density (VBCP), total electron energy density (HBCP) at bond critical point (BCP) and H-bond energy (EHB).
| Interactions | Bond length (Å) | ρBCP (a.u.) | ∇2ρBCP (a.u.) | GBCP (a.u.) | VBCP (a.u.) | HBCP (a.u.) | EHB (kcal mol−1) |
|---|---|---|---|---|---|---|---|
| O88-H89∙∙∙O41 | 1.6898 | 0.0418 | 0.1404 | 0.0022 | −0.0396 | −0.0374 | −12.4247 |
| O39-H40∙∙∙O52 | 1.6916 | 0.0409 | 0.1416 | 0.0017 | −0.0388 | −0.0371 | −12.1737 |
| O26-H27∙∙∙N24 | 1.8125 | 0.0402 | 0.0975 | 0.0040 | −0.0325 | −0.0285 | −10.1970 |
| O43-H44∙∙∙O86 | 1.8132 | 0.0293 | 0.1164 | −0.0,022 | −0.0248 | −0.027 | −7.7811 |
| O78-H79∙∙∙O90 | 2.0515 | 0.0243 | 0.1006 | −0.0026 | −0.0199 | −0.0225 | −6.2437 |
| O33-H34∙∙∙O28 | 2.0982 | 0.0202 | 0.0684 | −0.0013 | −0.0145 | −0.0158 | −4.5494 |
| C22-H23∙∙∙O43 | 2.3402 | 0.0110 | 0.0388 | −0.0016 | −0.0066 | −0.0082 | −2.0708 |
| C29-H30∙∙∙N24 | 2.6221 | 0.0087 | 0.0273 | −0.0010 | −0.0048 | −0.0058 | −1.5060 |
| C47-H50∙∙∙O41 | 2.5521 | 0.0078 | 0.0239 | −0.0007 | −0.0045 | −0.0052 | −1.4119 |
| C18-H19∙∙∙O90 | 2.5247 | 0.0072 | 0.0242 | −0.0009 | −0.0042 | −0.0051 | −1.3178 |
| C22-H23∙∙∙O90 | 2.8593 | 0.0035 | 0.0132 | −0.0006 | −0.0020 | −0.0026 | −0.6275 |