. 2018 Jan 10;3(1):302–313. doi: 10.1021/acsomega.7b01034

Table 1. Metric Parameters of the Intramolecular N···H···O Bond and the Shortest Intermolecular O···H–O_w Bond in the DN^–·nH₂O Complexes^a Evaluated Using DFT Computations.

parameter	n = 0	n = 1	n = 2	n = 3	n = 4	n = 5
O···N, Å	2.627	2.547	2.722	2.737	2.782	2.808
O–H (H–N),^b Å	1.030	1.071	1.041	1.037	1.031	1.028
O···H···N, deg	166.4	167.9	154.6	153.4	151.1	150.2
O···O_w, Å		2.916	2.713	2.704	2.658	2.686
O···H–O_w, deg		157.7	173.6	175.5	176.5	175.8

see Figure 4; ‘w’ denotes the oxygen atom of the water molecule.

at n > 1 the bridging proton locates near the nitrogen atom.

Table 1. Metric Parameters of the Intramolecular N···H···O Bond and the Shortest Intermolecular O···H–Ow Bond in the DN–·nH2O Complexesa Evaluated Using DFT Computations.