Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 2

Bond orders of tenofovir.

Bond order	B3LYP/6-31G(d,p)
C1–O2	0.913
C1–P16	0.845
C1–H20	0.921
C1–H21	0.909
O2–C4	0.848
C3–C4	0.923
C3–N8	0.862
C3–H22	0.94
C3–H23	0.934
C4–C5	1.001
C4–H24	0.815
C5–H25	0.96
C5–H26	0.954
C5–H27	0.956
N6–C7	1.517
N6–C14	1.138
C7–N8	1.185
C7–H28	0.949
N8–C9	1.04
C9–N10	1.123
C9–C14	1.311
N10–C11	1.464
C11–N12	1.396
C11–H29	0.948
N12–C13	1.3
C13–C14	1.187
C13–N15	1.109
N15–H30	0.876
N15–H31	0.878
P16–O17	1.021
P16–O18	1.038
P16–O19	1.947
O17–H32	0.856
O18–H33	0.853