Electric Field Effects on 2JHH Spin-Spin Coupling Constants
Abstract
:1 Overview
2 Calculation Details
Molecule | Geometry | Basis |
CH3F | experimental [23] | Dunning cc-pVTZ [27, 28] |
CH3Cl | experimental [24] | Dunning cc-pVTZ [27, 28] |
CH3Br | experimental [25] | Ahlrichs-VDZ [29] |
CH3I | experimental [26] | Pople 3-21G [30] |
CH3Li | SCF optimised | Pople 6-31G** [31] |
CH3Na | SCF optimised | Pople 6-31G** [31] |
CH3K | SCF optimised | Ahlrichs-VTZ [29] |
3 The Terms in the Ramsey Theory
4 Results
Molecule | J(SCF) | J(SOPPA) | ∂J/∂F (SCF) | ∂J/∂F (SOPPA) |
CH3F (Total) | -20.16 | -10.71 | 79.23 | 56.33 |
FC | -20.42 | -10.87 | 79.43 | 56.58 |
SD | 0.62 | 0.49 | -0.60 | -0.60 |
DSO | -2.87 | -2.87 | 0.75 | 0.70 |
PSO | 2.53 | 2.54 | -0.35 | -0.33 |
CH3Cl (Total) | -21.53 | -11.62 | 73.40 | 56.78 |
FC | -22.18 | -12.15 | 71.50 | 56.40 |
SD | 0.61 | 0.48 | -1.30 | -1.30 |
DSO | -2.92 | -2.92 | 1.65 | 1.55 |
PSO | 2.97 | 2.97 | 0.10 | 0.18 |
CH3Li (Total) | -23.54 | -17.77 | 116.48 | 51.75 |
FC | -22.90 | -17.61 | 122.48 | 49.90 |
SD | 0.76 | 0.34 | -13.03 | -4.73 |
DSO | -2.71 | -3.02 | 3.35 | 2.33 |
PSO | 1.32 | 2.52 | 3.68 | 4.25 |
CH3Na (Total) | -29.06 | -16.01 | 32.83 | |
FC | -30.22 | -16.10 | 39.48 | |
SD | 2.47 | 0.45 | -18.60 | |
DSO | -2.64 | -2.95 | 3.78 | |
PSO | 1.33 | 2.59 | 8.20 | |
H2O [37] (Total) | -23.42 | -14.39 | -5.45 | 34.15 |
FC | -24.46 | -15.13 | -22.60 | 16.65 |
SD | 1.33 | 0.99 | 2.60 | 1.70 |
DSO | -7.09 | -7.00 | 1.13 | 1.28 |
PSO | 6.80 | 6.75 | 13.40 | 14.55 |
Molecule | J(SCF) | J(SOPPA) | ∂J/∂F (SCF) | ∂J/∂F (SOPPA) |
CH3F | -20.16 | -10.71 | 79.23 | 56.33 |
CH3Cl | -21.53 | -11.62 | 73.40 | 56.78 |
CH3Br | -29.18 | -20.81 | 44.00 | 56.68 |
CH3I | -23.70 | n.a. | 30.55 | n.a. |
CH3H | -23.84 | -13.69 | 126.33 | 91.83 |
CH3Li | -23.54 | -17.77 | 116.48 | 51.75 |
CH3Na | -29.06 | -16.01 | (†)-7311.83 | 32.83 |
CH3K | -12.69 | -19.04 | (†)-4499.80 | 214.33 |
H2O [37] | -23.42 | -14.39 | -5.45 | 34.15 |
Mol. | α(iso) (calc.) x 1041 / C2m2J−1 | α(iso) (exp.) x 1041 / C2m2J−1 J | χ(iso) (calc.) x 1030 / JT−2 | χ(iso) (exp.) x 1030 / JT−2 |
CH3F | 23.91 | 29.1 [39] | -317.02 | -292.8 (†) |
CH3Cl | 39.22 | 50.3 [40] | -567.30 | -568.5 (†) |
CH3Br | 35.96 | 62.2 [41] | -761.24 | -722.9 (†) |
CH3I | 43.07 | 88.7 [42] | -1070.96 | -962.0 (†) |
CH3Li | 44.27 | 49.78 (†) | -388.96 | n.a. |
CH3Na | 68.09 | 95.85 (†) | -510.14 | n.a. |
CH3K | 68.21 | 97.51 (†) | -708.54 | n.a. |
5 Conclusions
Acknowledgements
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Grayson, M. Electric Field Effects on 2JHH Spin-Spin Coupling Constants. Int. J. Mol. Sci. 2003, 4, 218-230. https://doi.org/10.3390/i4040218
Grayson M. Electric Field Effects on 2JHH Spin-Spin Coupling Constants. International Journal of Molecular Sciences. 2003; 4(4):218-230. https://doi.org/10.3390/i4040218
Chicago/Turabian StyleGrayson, Martin. 2003. "Electric Field Effects on 2JHH Spin-Spin Coupling Constants" International Journal of Molecular Sciences 4, no. 4: 218-230. https://doi.org/10.3390/i4040218