Table 2 The B3LYP/6-31G(d, p) calculated IR spectrum and experimental FTIR spectrum of glycine and glycine/ZnO model.
Glycine | Glycine/ZnO nanocomposite | ||||
|---|---|---|---|---|---|
Scaled IR | Experimental FTIR | Assignment | Scaled IR | Experimental FTIR | Assignment |
3602.952 | 3172 | OH stretching | 3727.750 | 3694 | OH stretching |
3426.073 | 3008 | NH2 asymmetric stretching | 3431.454 | 3489 | NH2 asymmetric stretching |
2971.378 | 2970 | CH asymmetric stretching | 3360.266 | 3312 | NH2 symmetric stretching |
2935.810 | 2909 | CH stretching | 2972.580 | 3171 | CH2 asymmetric stretching |
1774.560 | 1828 | C = O str + C-O-H bending + NH2 scissoring | 2936.986 | 2941 | CH2 symmetric stretching |
1622.674 | 1609 | NH2 bending | 1621.932 | 1661 | NH2 bending |
1414.14 | 1412 | CH2 bending | 1561.326 | 1575 | OH bending |
1358.317 | 1331 | CH2 bending | 1544.972 | 1552 | OH bending + C = O stretching |
1139.141 | 1132 | NH2 + CH2 wagging | 1433.380 | 1443 | C-C symmetric stretching + CH2 scissoring |
1095.882 | 1111 | C-O-H bending + NH2 | 1402.596 | 1405 | C-C symmetric + CH2 scissoring |
905.545 | 910 | NH2 + CH2 wagging | 1336.218 | 1311 | NH2 + CH2 twisting |
796.918 | 889 | NH2 wagging + CO2 bending | 1137.084 | 1185 | NH2 + CH2 wagging |
644.071 | 697 | NH2 + CH2 twisting | 1103.414 | 1106 | NH2 bending |
488.340 | 503 | NH2 + CH2 torsion | 936.988 | 952 | OH bending |
929.292 | 907 | NH2 + O = C = O wagging | |||
685.906 | 699 | NH2 + O = C = O twisting | |||
575.276 | 615 | Zn = O asymmetric stretching | |||
516.594 | 529 | Zn = O symmetric stretching | |||
