Table 3. Comparison of the DFT Calculated and Experimentally Determined Structural Parameters.
| 4-MT···H2O | ||
|---|---|---|
| Parameter | Method | Value |
| r(Hb···N3)/Å | re(calc.) | 1.95708a |
| r0: fit 1 (exp.)b | 2.0265(87)c | |
| r0: fit 2 (exp.)b | 2.0296(68) | |
| ∠(Hb···N3–C2)/deg | re(calc.) | 130.89 |
| r0: fit 1 (exp.) | 139.2(22) | |
| r0: fit 2 (exp.) | 134.7(14) | |
| ∠(O–Hb···N3)/deg | re(calc.) | 170.90 |
| r0: fit 1 (exp.) | 169.3(71) | |
| r0: fit 2 (exp.) | 167.4(43) |
| 5-MT···H2O | ||
|---|---|---|
| Parameter | Method | Value |
| r(Hb···N3)/Å | re(calc.) | 1.95966 |
| r0(exp.) | 2.0037(42) | |
| ∠(Hb···N3–C2)/deg | re(calc.) | 112.01 |
| r0(exp.) | 99.40(78) | |
| ∠(O–Hb···N3)/deg | re(calc.) | 168.35 |
| r0(exp.) | 166.0(23) |
a
re geometries calculated at the ωB97X-D/aug-cc-pVQZ level of theory.
b
Fit 1 assumes ∠(O–Hb···N3–C2) = 0° and ∠(Hnb–O–Hb···N3) = 180°. Fit 2 assumes ∠(O–Hb···N3–C2) = 180° and ∠(Hnb–O–Hb···N3) = 180°
c
Numbers in parentheses are one standard deviation in units of the final significant figure