Advances in Condensed Matter Physics

Research Article

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 1

Molecular geometrical parameters of the studied molecule in gas phase, aqueous solution, and the hollow space of the nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0).
 Gas
Phase		Aqueous
solution		Inside
capped-SWCNT(12,0)		Inside
capped-SWCNT(14,0)		Inside
capped-SWCNT(16,0)		Experimental
[4]
B3LYP 
 6−31+G(d)		B3LYP 
 6−31+G(d)		ONIOM 
 (B3LYP/6−31+G(d):UFF)		ONIOM 
 (B3LYP/6−31+G(d):UFF)		ONIOM 
 (B3LYP/6−31+G(d):UFF)
Bond lengths (Å)
N1-C101.3921.3881.3821.3931.391
N1-C71.3821.3771.3811.3811.382
N1-C111.4711.4761.4811.4701.472
N2-C101.3841.3851.3801.3851.384
N2-C91.4071.3971.4051.4071.408
F3-C81.3451.3521.3431.3451.344
O4-C101.2281.2311.2281.2271.228
O5-C91.2191.2301.2181.2191.219
O6-C121.4151.4261.4101.4161.415
C7-C81.3491.3501.3481.3481.349
C8-C91.4591.4491.4531.4591.459
C11-C121.5341.5301.5431.5341.533
Bond angles (°)
C10-N1-C7121.315121.328120.132121.284121.266
C10-N1-C11117.662118.194118.819118.043117.666
C7-N1-C11120.947120.473120.966120.457120.997
C10-N2-C9128.872128.384130.159129.067128.910
C8-C7-N1122.075121.679123.498122.288122.084
C7-C8-F3120.673120.775120.968120.711120.725
C7-C8-C9121.770121.941121.267121.611121.742
F3-C8-C9117.557117.281117.765117.667117.533
O5-C9-N2121.874121.850121.863121.909121.865
O5-C9-C8126.769126.316127.708126.747126.814
N2-C9-C8111.357111.833110.428111.341111.319
O4-C10-N2122.497121.976122.404122.560122.546
O4-C10-N1122.957123.204123.087123.128122.909
N2-C10-N1114.543114.820114.509114.311114.543
N1-C11-C12113.368113.328115.139113.407113.723
O6-C12-C11113.637113.499114.512113.704113.940