Research Article
Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method
Table 1
Structural parameters of tenofovir calculated by DFT methods.
| | Structural parameters | Tenofovir | | Experimental [8] | B3LYP/6-311++G(d,p) | B3LYP/6-31G(d,p) | B3PW91/6-31G(d,p) |
| | Internuclear distance (A°) |
| | R(1-2) | 1.402 | 1.412 | 1.427 | 1.421 | | R(1-16) | 1.856 | 1.837 | 1.841 | 1.838 | | R(1-20) | 1.113 | 1.096 | 1.096 | 1.096 | | R(1-21) | 1.113 | 1.093 | 1.095 | 1.096 | | R(2-4) | 1.402 | 1.443 | 1.444 | 1.437 | | R(3-4) | 1.523 | 1.532 | 1.531 | 1.527 | | R(3-8) | 1.470 | 1.456 | 1.454 | 1.448 | | R(3-22) | 1.113 | 1.091 | 1.093 | 1.093 | | R(3-23) | 1.113 | 1.092 | 1.095 | 1.095 | | R(4-5) | 1.523 | 1.524 | 1.526 | 1.521 | | R(4-24) | 1.113 | 1.095 | 1.098 | 1.099 | | R(5-25) | 1.113 | 1.091 | 1.093 | 1.093 | | R(5-26) | 1.113 | 1.094 | 1.095 | 1.095 | | R(5-27) | 1.113 | 1.094 | 1.096 | 1.096 | | R(6-7) | 1.369 | 1.310 | 1.312 | 1.310 | | R(6-14) | 1.366 | 1.382 | 1.385 | 1.380 | | R(7-8) | 1.315 | 1.381 | 1.383 | 1.378 | | R(7-28) | 1.100 | 1.080 | 1.081 | 1.082 | | R(8-9) | 1.369 | 1.379 | 1.381 | 1.377 | | R(9-10) | 1.345 | 1.337 | 1.339 | 1.337 | | R(9-14) | 1.384 | 1.396 | 1.398 | 1.396 | | R(10-11) | 1.340 | 1.335 | 1.337 | 1.335 | | R(11-12) | 1.352 | 1.341 | 1.343 | 1.340 | | R(11-29) | 1.100 | 1.086 | 1.088 | 1.089 | | R(12-13) | 1.349 | 1.343 | 1.346 | 1.343 | | R(13-14) | 1.376 | 1.408 | 1.411 | 1.410 | | R(13-15) | 1.266 | 1.354 | 1.356 | 1.350 | | R(15-30) | 1.050 | 1.006 | 1.007 | 1.006 | | R(15-31) | 1.050 | 1.007 | 1.008 | 1.006 | | R(16-17) | 1.615 | 1.617 | 1.619 | 1.616 | | R(16-18) | 1.615 | 1.626 | 1.619 | 1.614 | | R(16-19) | 1.480 | 1.484 | 1.486 | 1.484 | | R(17-32) | 0.942 | 0.965 | 0.969 | 0.967 | | R(18-33) | 0.942 | 0.965 | 0.972 | 0.972 |
| | Bond angle (°) |
| | A(2-1-16) | 109.5 | 111.9 | 109.1 | 109.2 | | A(2-1-20) | 109.4 | 112.5 | 112.1 | 112.2 | | A(2-1-21) | 109.5 | 108.3 | 108.1 | 108.0 | | A(1-2-4) | 120.0 | 117.6 | 116.9 | 116.5 | | A(16-1-20) | 109.4 | 108.0 | 110.1 | 110.2 | | A(16-1-21) | 109.5 | 107.7 | 108.9 | 108.7 | | A(1-16-17) | 109.5 | 102.7 | 103.7 | 103.8 | | A(1-16-18) | 109.4 | 105.2 | 101.1 | 100.5 | | A(1-16-19) | 109.5 | 117.7 | 116.3 | 116.6 | | A(20-1-21) | 109.5 | 108.3 | 108.5 | 108.4 | | A(2-4-3) | 109.5 | 106.5 | 105.9 | 105.9 | | A(2-4-5) | 109.4 | 111.1 | 112.0 | 112.2 | | A(2-4-24) | 109.5 | 109.0 | 108.5 | 108.5 | | A(4-3-8) | 109.5 | 113.0 | 113.2 | 113.2 | | A(4-3-22) | 109.4 | 109.6 | 109.5 | 109.4 | | A(4-3-23) | 109.5 | 109.4 | 109.4 | 109.5 | | A(3-4-5) | 109.4 | 111.5 | 111.9 | 111.8 | | A(3-4-24) | 109.5 | 108.6 | 108.3 | 108.2 | | A(8-3-22) | 109.4 | 107.7 | 107.0 | 107.0 | | A(8-3-23) | 109.5 | 108.4 | 109.1 | 109.2 | | A(3-8-7) | 127.5 | 128.0 | 128.5 | 128.6 | | A(3-8-9) | 127.5 | 126.1 | 125.6 | 125.5 | | A(22-3-23) | 109.5 | 108.6 | 108.5 | 108.4 | | A(5-4-24) | 109.5 | 110.0 | 110.1 | 110.1 | | A(4-5-25) | 109.5 | 110.3 | 110.9 | 111.0 | | A(4-5-26) | 109.4 | 110.3 | 110.3 | 110.3 | | A(4-5-27) | 109.5 | 110.4 | 110.6 | 110.7 | | A(25-5-26) | 109.4 | 108.5 | 108.5 | 108.4 | | A(25-5-27) | 109.5 | 108.8 | 108.2 | 108.2 | | A(26-5-27) | 109.5 | 108.4 | 108.2 | 108.2 | | A(7-6-14) | 107.5 | 104.0 | 103.8 | 103.7 | | A(6-7-8) | 111.8 | 113.9 | 114.0 | 114.0 | | A(6-7-28) | 124.1 | 125.3 | 125.4 | 125.3 | | A(6-14-9) | 104.8 | 111.0 | 111.3 | 111.3 | | A(6-14-13) | 135.0 | 133.0 | 133.0 | 133.0 | | A(8-7-28) | 124.1 | 120.8 | 120.7 | 120.7 | | A(7-8-9) | 105.0 | 105.8 | 105.8 | 105.9 | | A(8-9-10) | 125.7 | 128.1 | 127.9 | 127.8 | | A(8-9-14) | 110.9 | 105.2 | 105.1 | 105.0 | | A(10-9-14) | 104.8 | 126.6 | 127.0 | 127.2 | | A(9-10-11) | 112.6 | 111.6 | 111.2 | 111.0 | | A(9-14-13) | 120.3 | 116.0 | 115.8 | 115.6 | | A(10-11-12) | 128.1 | 128.4 | 128.8 | 128.9 | | A(10-11-29) | 115.9 | 116.1 | 115.9 | 115.9 | | A(12-11-29) | 115.9 | 115.4 | 115.3 | 115.2 | | A(11-12-13) | 118.1 | 118.7 | 118.4 | 118.4 | | A(12-13-14) | 117.6 | 118.7 | 118.9 | 118.9 | | A(12-13-15) | 121.2 | 118.9 | 118.8 | 118.8 | | A(14-13-15) | 121.2 | 122.4 | 122.3 | 122.3 | | A(13-15-30) | 120.0 | 119.9 | 119.0 | 119.5 | | A(13-15-31) | 120.0 | 118.7 | 117.9 | 118.3 | | A(30-15-31) | 120.0 | 119.9 | 119.4 | 120.0 | | A(17-16-18) | 109.4 | 102.8 | 101.8 | 102.2 | | A(17-16-19) | 109.5 | 116.9 | 114.2 | 113.9 | | A(16-17-32) | 120.0 | 114.2 | 109.7 | 109.3 | | A(18-16-19) | 109.5 | 113.1 | 117.5 | 117.6 | | A(16-18-33) | 120.0 | 111.9 | 108.6 | 107.9 |
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