Table 1 The wavenumber, bond length and electron density (in σ*X−H) changes of the X−H bonds in apigenin−H2O complexes from different complexes to monomers at the B3LYP/6−31 + + G(d, p), M062X/6−31 + + G(d, p) and MP2/6−31 + + G(d, p) levels.
From: Hydrogen-bonding Interactions between Apigenin and Ethanol/Water: A Theoretical Study
bond | wavenumber | bond length | electron density | ||||||
|---|---|---|---|---|---|---|---|---|---|
B3LYP | M062X | MP2 | B3LYP | M062X | MP2 | B3LYP | M062X | ||
Apigenin (I)−H2O | |||||||||
A | O2−H9 | −234 | −255 | −264 | 0.012 | 0.014 | 0.014 | 0.031 | 0.027 |
B | O5−H3 | −226 | −245 | −255 | 0.011 | 0.012 | 0.013 | 0.030 | 0.026 |
C | O3−H7 | −224 | −233 | −245 | 0.011 | 0.012 | 0.011 | 0.031 | 0.027 |
D | O−H | −41 | −39 | −38 | 0.008 | 0.007 | 0.007 | 0.019 | 0.016 |
C8−H6 | −0.6 | −0.7 | −0.8 | 9E−05 | 9E−05 | 9E−05 | 0.003 | 0.003 | |
E | O−H | −39 | −38 | −36 | 0.004 | 0.003 | 0.003 | 0.009 | 0.007 |
F | O−H | −27 | −25 | −23 | 0.002 | 0.002 | 0.002 | 0.006 | 0.005 |
C12−H8 | −2 | −2 | −2 | 3E−04 | 4E−04 | 4E−04 | 0.004 | 0.003 | |
G | O−H | −25 | −22 | −20 | 0.002 | 0.002 | 0.002 | 0.004 | 0.004 |
C14−H10 | −3 | −3 | −3 | 1E−05 | 1E−05 | 1E−05 | 0.003 | 0.003 | |
H | O−H | −29 | −27 | −25 | 0.002 | 0.002 | 0.002 | 0.006 | 0.005 |
Apigenin (II)−H2O | |||||||||
A | O5−H3 | −234 | −245 | −250 | 0.012 | 0.014 | 0.014 | 0.030 | 0.026 |
B | O2−H9 | −231 | −240 | −248 | 0.012 | 0.014 | 0.014 | 0.030 | 0.026 |
C | C8−H6 | −2 | −3 | −4 | 3E−04 | 3E−04 | 4E−04 | 0.003 | 0.003 |
C | O−H | −39 | −37 | −36 | 0.007 | 0.007 | 0.007 | 0.030 | 0.025 |
D | C12−H8 | −10 | −12 | −13 | 0.001 | 0.001 | 0.002 | 0.002 | 0.001 |
D | O−H | −34 | −33 | −31 | 0.003 | 0.003 | 0.002 | 0.017 | 0.014 |
E | C14−H10 | −0.3 | −0.4 | −0.5 | 2E−04 | 2E−04 | 2E−04 | 0.003 | 0.002 |
E | O−H | −27 | −26 | −24 | 0.002 | 0.002 | 0.002 | 0.015 | 0.012 |
F | O−H | −25 | −25 | −23 | 0.002 | 0.002 | 0.002 | 0.012 | 0.010 |
G | O−H | −22 | −21 | −20 | 0.001 | 0.001 | 0.001 | 0.011 | 0.006 |
