Theoretical Investigation of the Cooperativity in CH3CHO·2H2O, CH2FCHO·2H2O, and CH3CFO·2H2O Systems
Table 2
Properties of the isolated CH2FCHO and H2O molecules and the A and B complexes between CH2FCHO and one and two water molecules (distances in Å, σ *occupation in e, hyperconjugation energies in kcal mol−1, and frequencies in cm−1).
IsolatedCH2FCHO
A(1-1)
A(1-2)
B(1-1)
B(1-2)
1.1096
1.1077
1.1077
1.1065
1.1053
2914
2938
2938
2958
2975
0.068
0.063
0.062
0.060
0.056
32.1
31.8
31.7
32.5
33.7
0.408
0.427
0.440
0.421
0.417
0.117
0.125
0.124
0.141
0.177
1.0940
1.0933
1.0962
1.0942
1.0945
3096,3045
3106,3058
3077,3024
3094,3044
3090,3041
0.0199
0.0196
0.0250
0.0200
0.0200
25.74
25.97
27.46
25.70
25.61
−0.011
−0.021
−0.038
−0.011
−0.011
0.190
0.207
0.246
0.193
0.191
1.203
1.208
1.210
1.208
1.213
1816
1798
1793
1797
1773
22.94
21.42
21.33
20.83
18.15
—
—
—
—
3.4
—
5.53
6.94
5.51
9.11
—
0.10
4.56
—
—
Isolated H2O
A(1-1)
A(1-2)
B(1-1)
B(1-2)
(OH)
0.9620
0.9696
0.9724a
0.9689
0.9753a
0.9756b
0.9746b
(H2O)
3926,3820
3896,3725
3893,3676c
3898,3720
3889,3594c
3892,3579d
3892,3631d
(H2O)
—
−0.013
+0.006e
−0.019
0.000e
−0.012f
−0.014f
a bond. b bond. (OH⋯) in the water dimer is 0.9700 Å. c). d(). e on ()f on ().