The hydrogen bond (NH⋯O) lengths [Å] (first row) and values of Laplacian (second row) at H-BCP and EHB [kJ mol−1] (third row).
Complex | trans | cis | ||
---|---|---|---|---|
H⋯O10 | H⋯O11 | H⋯O10 | H⋯O11 | |
2+a | 1.865 | 1.866 | 1.880 | 1.886 |
0.0937 | 0.0933 | 0.0907 | 0.0897 | |
−31.7 | −31.5 | −30.2 | −29.8 | |
2+b | 1.869 | 1.855 | 1.879 | 1.867 |
0.0926 | 0.0955 | 0.0914 | 0.0937 | |
−31.4 | −32.7 | −30.7 | −31.6 | |
2+c | 1.852 | 1.847 | 1.870 | 1.860 |
0.0956 | 0.0967 | 0.0925 | 0.0946 | |
−32.9 | −33.3 | −31.4 | −32.1 | |
2+d | 1.833 | 1.841 | 1.847 | 1.854 |
0.0992 | 0.0976 | 0.0962 | 0.0970 | |
−34.8 | −33.9 | −33.2 | −33.3 | |
2+e | 1.830 | 1.817 | 1.836 | 1.832 |
0.0994 | 0.1022 | 0.0980 | 0.0997 | |
−35.1 | −36.4 | −34.2 | −34.9 | |
2+f | 1.791 | 1.800 | 1.806 | 1.801 |
0.1058 | 0.1064 | 0.1035 | 0.1050 | |
−38.8 | −38.9 | −37.4 | −37.9 | |
1+f− | 1.721a | 1.922 | ||
0.0881 | 0.0853 | |||
−56.5 | −26.8 |
N⋯HO hydrogen bond.