Research Article
A Study of the Far Infrared Spectrum of N-Acetyl-D-Glucosamine Using THz-TDS, FTIR, and Semiempirical Quantum Chemistry Methods
Table 2
Comparison of the experimental bond angles (in degrees) with those of the geometry optimized with the PM6 method. UME = 1.54%.
| Angle | Experimental | PM6 | Error |
| C2-C1-O1 | 108.33 | 107.52 | 0.75% | C2-C1-O4 | 108.01 | 111.06 | 2.82% | O1-C1-O4 | 107.95 | 108.7 | 0.69% | C1-C2-C3 | 110.61 | 109.53 | 0.98% | C1-C2-N1 | 108.92 | 109.16 | 0.22% | C3-C2-N1 | 108.17 | 111.48 | 3.06% | C2-C3-C4 | 108.60 | 110.39 | 1.65% | C2-C3-O2 | 108.19 | 108.51 | 0.30% | C4-C3-O2 | 105.90 | 105.73 | 0.16% | C3-C4-C5 | 106.85 | 110.18 | 3.12% | C3-C4-O3 | 107.75 | 109.13 | 1.28% | C5-C4-O3 | 105.94 | 106.38 | 0.42% | C4-C5-C6 | 113.88 | 115.29 | 1.24% | C4-C5-O4 | 105.53 | 108.03 | 2.37% | C6-C5-O4 | 104.94 | 104.08 | 0.82% | C5-C6-O5 | 111.44 | 110.08 | 1.22% | C8-C7-N1 | 113.15 | 118.45 | 4.68% | C8-C7-O6 | 123.10 | 120.88 | 1.80% | N1-C7-O6 | 123.62 | 120.59 | 2.45% | C2-N1-C7 | 119.01 | 121.15 | 1.80% | C1-O4-C5 | 116.51 | 117.14 | 0.54% |
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