Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide

Table 2

The intra- and interhydrogen bonds of the dimer conformers (I–IV) and H₂O clusters (I–X) of acetazolamide.

(a)  

Dimer I; Intramolecular; H-bonds		Dimer II; Intramolecular; H-bonds		Dimer III; Intramolecular; H-bonds		Dimer IV; Intramolecular; H-bonds
Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)
3N–10H	3.377	3N–10H	3.342	3N–10H	3.148	4N–13H	2.468
3N–11H	2.975	3N–11H	2.962	3N–11H	2.816	20H–25N	2.468
8O–10H	2.698	8O–10H	2.717	8O–10H	2.700
7O–11H	2.696	7O–11H	2.694	7O–11H	2.715
4N–13H	2.512	4N–13H	2.467	4N–13H	2.488
29N–37H	3.377	29N–37H	3.196	29N–37H	3.141
29N–38H	2.975	29N–38H	2.766	29N–38H	2.857
35O–37H	2.968	35O–37H	2.689	35O–37H	2.697
34O–38H	2.696	34O–38H	2.717	34O–38H	2.713
20H–25N	2.512	20H–25N	2.476	20H–25N	2.458
Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds
13H–25N	1.889	10H–34O	1.973	10H–35O	4.141	15O–37H	1.971
4N–20H	1.889	11H–35O	—	11H–34O	4.363	15O–38H	—
				13H–26O	2.022	10H–26O	1.972
						11H–26O	—

(b)  

Cluster I; Intramolecular; H-bonds		Cluster II; Intramolecular; H-bonds		Cluster III; Intramolecular; H-bonds		Cluster IV; Intramolecular; H-bonds		Cluster V; Intramolecular; H-bonds
Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)
3N–10H	3.103	3N–10H	2.838	3N–10H	3.092	3N–10H	3.068	3N–10H	3.041
3N–11H	2.786	3N–11H	3.340	3N–11H	2.791	3N–11H	2.846	3N–11H	3.593
8O–10H	2.696	8O–10H	2.767	8O–10H	2.695	8O–10H	2.696	8O–10H	2.733
7O–11H	2.715	7O–11H	2.630	7O–11H	2.716	7O–11H	2.715	7O–11H	2.659
4N–13H	2.474	4N–13H	2.472	4N–13H	2.475	4N–13H	2.472	4N–13H	2.472
Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds
7O–22H	2.004	7O–20H	2.068	7O–22H	1.983	15O–22H	1.954	3N–22H	2.006
								10H–21O	1.893
Cluster VI; Intramolecular; H-bonds		Cluster VII; Intramolecular; H-bond		Cluster VIII; Intramolecular; H-bonds		Cluster IX; Intramolecular; H-bonds		Cluster X; (5 H2O); Intramolecular; H-bonds
Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)	Atoms	Bond (Å)
3N–10H	3.175	3N–10H	3.591	3N–10H	2.999	3N–10H	3.068	3N–10H	2.837
3N–11H	2.850	3N–11H	3.041	3N–11H	2.859	3N–11H	2.845	3N–11H	3.229
8O–10H	2.694	8O–10H	2.659	8O–10H	2.711	8O–10H	2.695	8O–10H	2.781
7O–11H	2.712	7O–11H	2.732	7O–11H	2.693	7O–11H	2.716	7O–11H	2.636
4N–13H	2.487	4N–13H	2.472	4N–13H	2.478	4N–13H	2.472	4N–13H	2.463
Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds		Intermolecular; H-bonds
4N–22H	2.023	3N–22H	2.007	7O–20H	1.978	15O–22H	1.954	7O–25H	2.193
13H–21O	1.907	11H–21O	1.892					8O–32H	1.926
								3N–30H	2.273
								10H–29O	1.708
								4N–22H	2.036
								13H–21O	1.834
								15O–28H	1.985
								8O–23H	2.474