Table 5 NBOs with second-order perturbation stabilization energy E(2) (kcal mol−1) analysis of the C-H 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-H2 | BD*(1)C5-O11 | 3.9 |
B3LYP/6-311++G(2d,2p) | BD(1)C1-H2 | BD*(1)C5-O11 | 4.36 | |
B3LYP/Aug-cc-pVDZ | BD(1)C1-H2 | BD*(1)C5-O11 | 5.06 | |
Isomer | B3LYP/6-31 + G(d,p) | BD(1)C1-H2 | BD*(2)C4-O5 | 6.03 |
BD(1)C1-H2 | BD*(1)C8-H9 | 2.35 | ||
B3LYP/6-311++G(2d,2p) | BD(1)C1-H2 | BD*(2)C4-O5 | 6.32 | |
BD(1)C1-H2 | BD*(1)C8-H9 | 2.32 | ||
B3LYP/Aug-cc-pVDZ | BD(1)C1-H2 | BD*(2)C4-O5 | 6.15 | |
BD(1)C1-H2 | BD*(1)C8-H9 | 2.28 |
