Table 4 NBOs with second-order perturbation stabilization energy E(2) (kcal mol−1) analysis of the C-C bond for lactic acid and its isomer. Results are obtained at the B3LYP/6-31 + G(d,p), 6-311++G(2d,2p), and Aug-cc-pVDZ levels.
Method | Donor | Acceptor | E(2) | |
|---|---|---|---|---|
Lactic acid | B3LYP/6-31 + G(d,p) | BD(1)C1-C5 | BD*(1)C7-O9 | 3.47 |
BD(1)C1-C5 | BD*(1)C5-H6 | 0.68 | ||
BD(1)C1-C5 | BD*(2)C7-O8 | 0.96 | ||
B3LYP/6-311++G(2d,2p) | BD(1)C1-C5 | BD*(1)C7-O9 | 3.57 | |
BD(1)C1-C5 | BD*(1)C5-H6 | 0.78 | ||
BD(1)C1-C5 | BD*(2)C7-O8 | 1.13 | ||
B3LYP/Aug-cc-pVDZ | BD(1)C1-C5 | BD*(1)C7-O9 | 3.73 | |
BD(1)C1-C5 | BD*(1)C5-H6 | 0.75 | ||
BD(1)C1-C5 | BD*(2)C7-O8 | 0.97 | ||
Isomer | B3LYP/6-31 + G(d,p) | BD(1)C1-C8 | BD*(1)C1-H3 | 0.62 |
BD(1)C1-C8 | BD*(2)C4-O5 | 4.12 | ||
BD(1)C1-C8 | BD*(1)C4-O6 | 0.57 | ||
B3LYP/6-311 ++ G(2d,2p) | BD(1)C1-C8 | BD*(1)C1-H3 | 0.63 | |
BD(1)C1-C8 | BD*(2)C4-O5 | 4.17 | ||
BD(1)C1-C8 | BD*(1)C4-O6 | 0.65 | ||
B3LYP/Aug-cc-pVDZ | BD(1)C1-C8 | BD*(1)C1-H4 | 0.70 | |
BD(1)C1-C8 | BD*(2)C4-O5 | 4.23 | ||
BD(1)C1-C8 | BD*(1)C4-O6 | 0.69 |
