Table 5. Calculated IR Frequencies (unscaled) of GOH-Amino acid complexes.
| Complex | ν 1(O–H) (cm−1) | ν 2(N–H) (cm−1) | ν 3(C O) (cm−1) | H-bond formed between |
|---|---|---|---|---|
| GOH | 3835 | — | — | — |
| Gly (free) | 3834 | 3552 (sym) | 1921 | (O–H)surface–(N–H)Gly |
| 3645 (asym) | ||||
| GOH-Gly 1 | 3523 | 3545 (sym) | 1899 | (O–H)surface–(N–H)Gly |
| 3782 | 3632 (asym) | |||
| GOH-Gly 2 | 3833 | 3533 (sym) | 1894 | (O–H)surface–(N–H)Gly |
| 3628 (asym) | ||||
| GOH-Gly 3 | 3826 | 3523 (sym) | 1905 | (H–O)surface–(N–H)Gly |
| 3835 | 3629 (asym) | |||
| GOH-Gly 4 | 3558 | 3529 (sym) | 1897 | (O–H)surface–(N–H)Gly |
| 3766 | 3624 (asym) | |||
| GOH-Gly 5 | 3832 | 3542 (sym) | 1896 | (H–O)surface–(N–H)AA |
| 3833 | 3642 (asym) | |||
| GOH-Gly 6 | 3465 | 3543 (sym) | 1853 | (O–H)surface–(O–H)Gly |
| 3713 | 3631 (asym) | (H–O)surface–(H–O)Gly | ||
| GOH-Ser 1 | 3548 | 3527 (sym) | 1831 | (O–H)surface–(O–H)Ser |
| 3650 | 3624 (asym) | (H–O)surface–(N–H)Ser | ||
| 3912 | ||||
| GOH-Ser 2 | 3387 | 3545 (sym) | 1883 | (H–O)surface–(H–O)Ser |
| 3841 | 3640 (asym) | |||
| 3850 | ||||
| GOH-Ser 3 | 3786 | 3552 (sym) | 1892 | (H–O)surface–(H–O)Ser |
| 3810 | 3648 (asym) | |||
| 3815 | ||||
| GOH-Ser 4 | 3747 | 3525 (sym) | 1872 | (O–H)surface–(O–H)Ser |
| 3755 | 3609 (asym) | (H–O)surface–(H–O)Ser | ||
| 3807 | ||||
| GOH-Ser 5 | 3817 | 3525 (sym) | 1921 | (H–O)surface–(H–N)Ser |
| 3824 | 3625 (asym) | |||
| 3887 | ||||
| GOH-Ser 6 | 3736 | 3535 (sym) | 1887 | (H–O)surface–(H–N)Ser |
| 3796 | 3629 (asym) | (O–H)surface–(O C)Ser | ||
| 3888 | ||||
| GOH-Ser 7 | 3796 | 3521 (sym) | 1862 | (H–O)surface–(H–N)Ser |
| 3813 | 3604 (asym) | (O–H)surface–(O–H)Ser | ||
| 3829 |