Research Article

Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 6

The calculated 13C and 1H NMR chemical shifts of tenofovir.

Atom positionB3LYP/6-311++B3LYP/6-31B3PW91/6-31ChemDraw UltraAssignment
Absolute shieldingChemical shiftAbsolute shieldingChemical shiftAbsolute shieldingChemical shiftā€‰ā€‰

1114.785.3126.673.3129.770.373.4C1 in Aliphatic
3124.775.3136.663.4139.360.758.6C3 in Aliphatic
4122.577.4134.765.3137.562.476C4 in Aliphatic
5153.946.1163.336.7166.433.620C5 in Aliphatic
736.4163.556.7143.358.8141.1143C7 in Purine
925.3174.744.9155.147.3152.6149.8C9 in Purine
1123.0177.042.9157.145.1154.9152.4C11 in Purine
1333.6166.455.0144.956.9143.1156.1C13 in Purine
1462.8137.281.3118.683.6116.4119.4C14 in Purine
2027.84.828.04.627.94.73.4H20 in Methylene
2127.94.728.04.628.04.63.4H21 in Methylene
2227.55.127.55.127.45.23.9H22 in Methylene
2326.85.826.75.926.66.03.7H23 in Methyene
2416.416.216.316.316.216.412.0H24 in Methine
2529.72.929.72.929.63.01.2H25 in Methyl
2630.32.330.22.430.22.41.2H26 in Methyl
2730.32.330.32.330.22.41.2H27 in Methyl
2823.88.823.88.823.69.08.1H28 in Purine
2923.39.323.19.522.99.78.2H29 in Purine
3025.07.625.27.425.07.67.0H30 in Aromatic
3125.67.025.96.725.76.97.0H31 in Aromatic
3229.23.429.03.628.93.712.0H32 in Alcohol
3328.34.328.24.428.14.512.0H33 in Alcohol