Table 2
Computational and experimental spectroscopic parameters for all detected conformers of cysteamine.
| conf1 (gGt) | conf2 (gGg) | conf3 (g′Gg) | conf4 (g′Gg′) | conf5 (g'Gt) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| calc. | exp. | calc. | exp. | calc. | exp. | calc. | exp. | calc. | exp. | |
| A (MHz) | 11895.24 | 11 852.9063(7) (a) | 12 066.26 | 12 008.0185(8) | 11969.30 | 11 932.433(2) | 12 023.21 | 12 042.9(3) | 11 965.26 | 11 944.628(2) |
| B (MHz) | 3286.19 | 3310.6341(6) | 3337.32 | 3363.5781(3) | 3375.38 | 3394.9980(3) | 3354.63 | 3352.2284(9) | 3277.90 | 3292.205(2) |
| C (MHz) | 2850.69 | 2866.4712(4) | 2882.36 | 2898.8592(3) | 2861.51 | 2877.8302(3) | 2878.65 | 2881.9906(7) | 2812.82 | 2827.008(3) |
| DJ (kHz) | 2.11 | 2.13(1) | 2.13 | 2.181(5) | 2.32 | 2.347(3) | 2.19 | 2.201(5) | 2.16 | [0](b) |
| DJK (kHz) | –10.20 | –9.95(6) | –10.06 | –10.00(4) | –10.74 | –11.2(1) | –11.81 | –11.83(5) | –10.88 | [0] |
| DK (kHz) | 40.86 | 39.4(1) | 40.22 | 39.6(1) | 41.67 | 42.9(2) | 44.74 | [0] | 45.43 | [0] |
| d1 (kHz) | –0.50 | –0.496(6) | –0.52 | –0.535(3) | –0.61 | –0.616(3) | –0.56 | –0.547(8) | –0.54 | [0] |
| d2 (kHz) | –0.03 | –0.030(3) | –0.03 | –0.038(1) | –0.05 | –0.043(3) | –0.04 | –0.025(6) | –0.04 | [0] |
| 1.5Xaa (MHz) | –4.32 | –3.873(3) | 3.19 | 2.609(3) | 3.34 | 2.614(3) | –2.87 | –2.443(8) | –5.51 | -4.77(1) |
| 0.25(Xbb–Xcc) (MHz) | 0.51 | 0.481(1) | 1.87 | 1.6767(9) | 1.94 | 1.703(1) | –0.69 | –0.518(3) | 0.42 | 0.422(3) |
| σ (c) (kHz) | 38 | 40 | 32 | 35 | 6 | |||||
| N (D) | 163 (0/24/139) | 304 (0/38/266) | 191 (51/24/116) | 141 (75/16/49) | 16 (0/16/0) | |||||
| |μa| (D) | 0.00 | n (e) | 0.98 | y | 1.59 | 1.6(1) (f)/y | 2.92 | 2.68(1)/y | 0.29 | n |
| |μb| (D) | 1.22 | y | –0.83 | y | 0.32 | 0.0(2)/y | 0.84 | 0.88(2)/n | 0.44 | n |
| |μc| (D) | 0.27 | n | 1.66 | y | 0.49 | 0.6(2)/y | 0.35 | 0.37(5)/n | 1.25 | y |
Notes. (a)Standard error in parentheses in the units of the last digit. (b)Values in brackets are fixed to 0. (c)Rms deviation of the fit. (d)Number of transitions in the fit, in parentheses, the number of lines from Nandi’s work are shown on the left, the number of lines measured by the FTMW spectrometer is shown in the middle, and the number of lines measured by the FJAMMW spectrometer is shown on the right. (e)y/n denotes that such transitions type have/have not been observed. (f)Data from Nandi et. al. (Nandi et al. 1982).
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.