Table 1
Theoretical and experimental spectroscopic parameters for the A-symmetry state of the observed conformers of AHA (A-Reduction, Ir-representation).
| Parameters | Rotamer I (DR) | Rotamer II | Z-AHA | E-AHA |
|---|---|---|---|---|
| A(a) (MHz) | 10642.6892 (20)(h) | 8951.5103 (92) | 10634.1 | 8987.7 |
| B (MHz) | 4106.2972 (11) | 4320.6685 (35) | 4114.3 | 4319.3 |
| C (MHz) | 3024.20072 (88) | 3022.7925 (28) | 3032.8 | 3027.0 |
| |μa|, |μb|, |μc|(b) (D) | Yes/Yes/No | Yes/Yes/No | 1.7/2.8/0.7 | 2.9/ 1.2/0.8 |
| ΔJ (kHz) | 0.645 (38) | – | – | – |
| ∆JK (kHz) | 5.213 (29) | – | – | – |
| δJ (kHz) | 0.121 (43) | – | – | – |
| χaa(C) (MHz) | 4.0872 (33) | 3.973 (10) | 4.197 | 4.131 |
| χbb (MHz) | 1.0959 (50) | 1.812 (17) | 1.027 | 1.873 |
| χcc (MHz) | −5.1831 (50) | −5.785 (17) | −5.225 | −6.003 |
| N. A. lines(d) | 65 | 18 | – | – |
| σ(e) (kHz) | 7.6 | 13.8 | – | – |
| σw(f) | 0.98 | 0.92 | – | – |
| ∆E(g) (cm−1) | – | – | 0.0 | 772.8 |
Notes. (a) A, B, and C represent the rotational constants (in MHz). (b) |μa|, |μb|, |μc| are the absolute values of the electric dipole moment components (in D). (c) χaa, χbb, χcc are the diagonal elements of the 14N nuclear quadrupole coupling tensor. (d) N is the number of measured transitions. (e) σ is the root mean square (RMS) deviation of the fit. (f) σw Unitless (weighted) deviation of the fit. Their values are close to the 1σ standard uncertainties since the unitless (weighted) deviation of the fit is very close to 1.0. (g) ∆E is the energy calculated at the B2PLYPD3/aug-cc-pVTZ level, taking into account the zero-point vibrational energy (ZPE, in cm−1). (h) Standard error in parentheses in units of the last digit.
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