Table 3 (continued)
Conformer
IHB
considered
Parameters of the IHB
HF/6-31G(d,p) results
DFT/B3LYP/6-31+G(d,p)
results
H⋯O
(Å)
O⋯O
(Å)
OĤO
H⋯O
(Å)
O⋯O
(Å)
OĤO
1-i
H23⋯O17
2.072
2.626
115.8
2.012
2.621
118.5
H25⋯O19
1.794
2.623
143.3
1.681
2.581
148.5
H26⋯O19
1.804
2.634
143.5
1.688
2.589
148.6
H28⋯O21
2.141
2.669
113.9
2.082
2.662
116.4
2-b
H23⋯O41
2.167
2.777
121.7
1.969
2.729
133.3
H25⋯O19
1.803
2.630
143.4
1.697
2.593
148.2
H26⋯O19
1.798
2.630
143.6
1.682
2.586
148.8
H28⋯O21
2.141
2.669
114.0
2.083
2.663
116.4
3-a
H23⋯O17
2.088
2.636
115.3
2.035
2.634
117.7
H25⋯O19
1.786
2.617
143.5
1.672
2.575
148.7
H26⋯O19
1.819
2.646
143.3
1.712
2.607
149.1
3-b
H23⋯O17
2.082
2.633
115.5
2.036
2.634
117.7
H25⋯O19
1.791
2.621
143.4
1.671
2.574
148.7
H26⋯O19
1.815
2.643
143.4
1.705
2.602
148.2
3-c
H23⋯O17
2.094
2.637
114.9
2.037
2.633
117.5
H25⋯O19
1.781
2.613
143.6
1.666
2.570
148.9
H26⋯O19
1.817
2.645
143.5
1.709
2.650
148.2
4
H23⋯O41
1.935
2.881
174.4
1.833
2.807
173.2
H25⋯O17
2.102
2.647
115.2
2.048
2.647
117.8
H26⋯O19
1.774
2.612
144.2
1.616
2.542
150.8
H28⋯O21
2.140
2.670
114.1
2.083
2.665
116.6
5-a
H23⋯O17
2.089
2.638
115.4
2.037
2.636
117.8
H25⋯O19
1.760
2.597
144.1
1.609
2.534
150.6
H26⋯O21
2.199
2.707
112.7
2.185
2.736
114.6
H28⋯O21
2.247
2.734
111.1
2.243
2.766
112.7
5-b
H23⋯O17
2.084
2.635
115.5
2.036
2.636
117.8
H25⋯O19
1.763
2.599
144.1
1.611
2.535
150.6
H26⋯O21
2.199
2.708
112.7
2.186
2.737
114.5
H28⋯O21
2.247
2.736
111.2
2.242
2.767
112.8
6-b
H23⋯O17
2.184
2.692
112.5
2.182
2.729
114.3
H25⋯O17
2.199
2.708
112.6
2.189
2.739
114.6
H26⋯O19
1.774
2.611
144.2
1.620
2.545
150.7
H28⋯O21
2.141
2.671
114.1
2.081
2.663
116.6
6-a
H23⋯O17
2.188
2.697
112.6
2.183
2.731
114.4
H25⋯O17
2.201
2.708
112.5
2.192
2.740
114.4
H26⋯O19
1.779
2.615
144.1
1.627
2.550
150.5
H28⋯O21
2.140
2.671
114.1
2.084
2.665
116.5
5-c
H23⋯O17
2.095
2.639
115.0
2.038
2.635
117.6
(continued)
100
L. Mammino et al.