Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes
Table 2
Vibrational frequency (cm−1), IR intensity (Km/mol), Raman activity (A4/AMU), and assignments of the studied molecule at B3LYP/6-31+G(d) level in gas phase and aqueous solution.
Gas phase
Aqueous solution
ASSIGNMENTS
Frequency
IR intensity
Raman activity
Frequency
IR Intensity
Raman activity
3693.369
69.061
44.508
3705.977
87.657
98.192
3586.430
75.248
74.241
3577.938
115.905
149.567
3238.231
2.895
77.440
3251.219
6.661
182.559
3141.099
6.603
42.173
3160.495
8.380
106.641
3084.940
33.197
113.127
3111.124
43.204
166.701
3081.124
23.687
97.655
3104.464
21.819
312.681
3000.562
74.151
202.427
3031.451
86.618
368.806
1789.169
538.145
99.162
1740.087
421.750
127.385
1762.630
717.354
5.220
1707.784
1468.833
235.994
1711.453
101.079
51.197
1699.171
818.283
54.809
1529.037
1.166
9.056
1519.870
1.880
16.642
1500.104
20.636
13.178
1496.912
43.736
27.878
1482.282
55.577
3.273
1489.073
93.803
13.530
1448.190
45.498
9.248
1443.952
60.681
26.451
1427.302
23.576
7.779
1427.587
3.0543
20.827
1421.510
3.616
1.511
1423.682
23.509
6.940
1390.505
118.205
7.611
1387.181
119.856
11.122
1380.598
38.196
40.217
1380.309
114.269
131.649
1347.554
83.164
7.909
1349.457
129.749
13.904
1281.458
44.323
17.485
1284.076
103.003
28.210
1256.870
106.831
7.770
1240.649
71.580
45.139
1225.483
75.439
2.778
1231.243
282.155
6.081
+
1171.275
71.265
6.885
1178.572
74.246
37.119
1152.566
18.908
10.654
1144.897
77.474
17.510
1114.000
40.616
3.788
1092.868
41.455
9.179
1078.303
39.558
0.562
1065.832
121.038
1.764
950.975
14.994
4.003
957.424
26.819
6.760
901.949
24.808
3.319
926.124
33.394
8.721
888.823
16.915
2.971
888.838
38.112
6.208
856.699
12.157
6.746
856.464
28.472
12.028
777.597
11.367
16.247
782.228
10.639
48.556
751.894
0.787
0.694
752.374
0.591
2.834
741.280
68.559
0.783
737.753
95.416
1.452
689.145
18.744
4.013
689.745
33.709
6.088
673.146
41.930
1.197
668.088
2.271
6.203
667.305
1.219
2.541
654.352
93.406
1.226
563.675
9.497
2.281
563.724
11.316
5.625
501.458
1.490
9.674
503.295
3.892
19.791
436.878
83.784
2.489
435.560
35.623
7.042
408.328
127.290
1.384
409.922
9.849
1.315
a: limited to the description of strong vibrational modes of the studied molecule and the reported vibrational modes are those of the studied molecule in gas phase although many descriptions are identical in the two media (in gas and water). b: ,, and , stretching (simple, symmetric, and asymmetric); : in plane bending (simple, scissoring); : out of plane bending (twisting, overtone, wagging, deformation); : rocking.
