Microwave spectroscopy and nuclear magnetic resonance spectroscopy - What is the connection?

Accounts of Chemical Research

Volumn 36, Issue 5, 2003, Pages 327-334

  Bryce, David L ^a   Wasylishen, Roderick E ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

PROTON;

ACCELERATION; ARTICLE; CALCULATION; DIPOLE; ELECTRON; IMAGING SYSTEM; MAGNETIC FIELD; MASS; MATHEMATICAL ANALYSIS; MICROWAVE RADIATION; MICROWAVE SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PARAMETER; QUANTUM CHEMISTRY; ROTATION; SPECTROSCOPY;

EID: 0038179446     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar020271+     Document Type: Article

References (53)

1. Townes, C. H.; Schawlow, A. L. Microwave Spectroscopy; McGraw-Hill: New York, 1955.
2. Ramsey, N. F. Nuclear Moments; John Wiley & Sons: New York, 1953.
3. Ingram, D. J. E. Spectroscopy at Radio and Microwave Frequencies; Butterworth: London, 1955.
4. Andrew, E. R. Nuclear Magnetic Resonance; University Press: Cambridge, 1955.
5. (a) Ernst, R. R.; Anderson, W. A. Application of Fourier Transform Spectroscopy to Magnetic Resonance. Rev. Sci. Instrum. 1966, 37, 93-102.
6. (b) Ernst, R. R. Sensitivity Enhancement in Magnetic Resonance. Adv. Magn. Reson. 1966, 2, 1-135.
7. Flygare, W. H. Pulsed Fourier Transform Microwave Spectroscopy. In Fourier, Hadamard, and Hilbert Transforms in Chemistry; Marshall, A. G., Ed.; Plenum: New York, 1982.
8. Dyke, T. R.; Muenter, J. S. The Properties of Molecules from Molecular Beam Spectroscopy. In Physical Chemistry Series Two, Volume 2: Molecular Structure and Properties; Buckingham, A. D., Ed.; Butterworth: London, 1975.
9. Ramsey, N. F. Molecular Beams; Oxford University Press: London, 1956.
10. Zorn, J. C.; English, T. C. Molecular Beam Electric Resonance Spectroscopy. In Advances in Atomic and Molecular Physics; Estermann, I., Ed.; Academic Press: New York, 1973; Vol. 9, pp 243-321.
11. Flygare, W. H. Magnetic Interactions in Molecules and an Analysis of Molecular Electronic Charge Distribution from Magnetic Parameters. Chem. Rev. 1974, 74, 653-687.
12. Appleman, B. R.; Dailey, B. P. Magnetic Shielding and Susceptibility Anisotropies. In Advances in Magnetic Resonance; Waugh, J. S., Ed.; Academic Press: New York, 1974; Vol. 7, pp 231-320.
13. Bryce, D. L.; Gee, M.; Wasylishen, R. E. High-Field Chlorine NMR Spectroscopy of Solid Organic Hydrochloride Salts: A Sensitive Probe of Hydrogen Bonding Environment. J. Phys. Chem. A 2001, 105, 10413-10421.
14. Ramsey, N. F. Magnetic Shielding of Nuclei in Molecules. Phys. Rev. 1950, 78, 699-703.
15. (a) Flygare, W. H. Spin-Rotation Interaction and Magnetic Shielding in Molecules. J. Chem. Phys. 1964, 41, 793-800.
16. Gierke, T. D.; Flygare, W. H. An Empirical Evaluation of the Individual Elements in the Nuclear Diamagnetic Shielding Tensor by the Atom Dipole Methodology. J. Am. Chem. Soc. 1972, 94, 7277-7283.
17. Bryce, D. L.; Wasylishen, R. E. Indirect Nuclear Spin-Spin Coupling Tensors in Diatomic Molecules: A Comparison of Results Obtained by Experiment and First Principles Calculations. J. Am. Chem. Soc. 2000, 122, 3197-3205.
18. Pyykkö, P.; Wiesenfeld, L. Relativistically Parametrized Extended Hückel Calculations. 4. Nuclear Spin-Spin Coupling Tensors for Main Group Elements. Mol. Phys. 1981, 43, 557-580.
19. Buckingham, A. D. Temperature-Dependent Chemical Shifts in the NMR Spectra of Gases. J. Chem. Phys. 1962, 36, 3096.
20. Gee, M.; Wasylishen, R. E.; Laaksonen, A. A More Reliable Absolute Shielding Scale for Chlorine: Combined Experimental and Theoretical Approach. J. Phys. Chem. A 1999, 103, 10805-10812.
21. Wasylishen, R. E.; Bryce, D. L. A Revised Experimental Absolute Magnetic Shielding Scale for Oxygen. J. Chem. Phys. 2002, 117, 10061-10066.
22. Jameson, C. J. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: Chichester, U.K., 1996; pp 1273-1281.
23. Helgaker, T.; Jaszuński, M.; Ruud, K. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants. Chem. Rev. 1999, 99, 293-352.
24. 13C. Chem. Phys. Lett. 1987, 134, 461-466.
25. Raynes, W. T.; McVay, R.; Wright, S. J. An Improved Carbon-13 Nuclear Shielding Scale. J. Chem. Soc., Faraday Trans. 2 1989, 85, 759-763.
26. Wasylishen, R. E.; Mooibroek, S.; Macdonald, J. B. A More Reliable Oxygen-17 Absolute Chemical Shielding Scale. J. Chem. Phys. 1984, 81, 1057-1059.
27. 17O. Rotational Hyperfine Structure Analyzed Using the Lamb-Dip Technique. Phys. Chem. Chem. Phys. 2002, 4, 3575-3577.
28. 17O Liquid and Vapor. J. Chem. Phys. 1967, 47, 4268-4269.
29. Wigglesworth, R. D.; Raynes, W. T.; Sauer, S. P. A.; Oddershede, J. Calculated Nuclear Shielding Surfaces in the Water Molecule; Prediction and Analysis of σ(O), σ(H) and σ(D) in Water Isotopomers. Mol. Phys. 1999, 96, 1595-1607.
30. α. J. Phys. Chem. 1995, 99, 15806-15813.
31. Vaara, J.; Jokisaari, J.; Wasylishen, R. E.; Bryce, D. L. Spin-Spin Coupling Tensors As Determined by Experiment and Computational Chemistry. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 41, 233-304.
32. 31P) for a Solid Triphenylphosphine Phosphadiazonium Cationic Complex: Determination of the Sign of J from 2D Spin-Echo Experiments. Can. J. Chem. 1996, 74, 2372-2377.
33. Bryce, D. L.; Wasylishen, R. E.; Autschbach, J.; Ziegler, T. Periodic Trends in Indirect Nuclear Spin-Spin Coupling Tensors: Relativistic Density Functional Calculations for Interhalogen Diatomics. J. Am. Chem. Soc. 2002, 124, 4894-4900.
34. Wasylishen, R. E. Indirect Nuclear Spin-Spin Coupling Tensors. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: Chichester, 2002; Vol. 9, pp 274-282.
35. Fabricant, B.; Muenter, J. S. Molecular-Beam Zeeman Effect and Dipole Moment Sign of CIF. J. Chem. Phys. 1977, 66, 5274-5277.
36. Lovas, F. J.; Tiemann, E. Microwave Spectral Tables I. Diatomic Molecules. J. Phys. Chem. Ref. Data 1974, 3, 609-768.
37. Jameson, C. J.; Gutowsky, H. S. Systematic Trends in the Coupling Constants of Directly Bonded Nuclei. J. Chem. Phys. 1969, 51, 2790-2803.
38. Wasylishen, R. E.; Bryce, D. L.; Evans, C. J.; Gerry, M. C. L. Hyperfine Structure in the Rotational Spectrum of GaF: A Comparison of Experimental and Calculated Spin-Rotation and Electric Field Gradient Tensors. J. Mol. Spectrosc. 2000, 204, 184-194.
39. Autschbach, J.; Ziegler, T. Nuclear Spin-Spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. I. Formalism and Scalar Relativistic Results for Heavy Metal Compounds. J. Chem. Phys. 2000, 113, 936-947.
40. Autschbach, J.; Ziegler, T. Nuclear Spin-Spin Coupling Constants from Regular Approximate Relativistic Density Functional Calculations. II. Spin-Orbit Coupling Effects and Anisotropies. J. Chem. Phys. 2000, 113, 9410-9418.
41. Müller, H. S. P.; Gerry, M. C. L. Hyperfine Constants of Bromine and Iodine Monofluoride. J. Chem. Phys. 1995, 103, 577-583.
42. Lantto, P.; Vaara, J.; Helgaker, T. Spin-Spin Coupling Tensors by Density-Functional Linear Response Theory. J. Chem. Phys. 2002, 117, 5998-6009.
43. Dusold, S.; Sebald, A. Dipolar Recoupling under Magic-Angle-Spinning Conditions. Annu. Rep. Nucl. Magn. Reson. Spectrosc. 2000, 41, 185-264.
44. Bryce, D. L.; Wasylishen, R. E. Evaluation of the Influence of Anisotropic Indirect Nuclear Spin-Spin Coupling Tensors on Effective Residual Dipolar Couplings for Model Peptides. J. Biomol. NMR 2003, 25, 73-78.
45. Tjandra, N.; Bax, A. Direct Measurement of Distances and Angles in Biomolecules by NMR in a Dilute Liquid Crystalline Medium. Science 1997, 278, 1111-1114.
46. Prestegard, J. H., Al-Hashimi, H. M.; Tolman, J. R. NMR Structures of Biomolecules Using Field Oriented Media and Residual Dipolar Couplings. Q. Rev. Biophys. 2000, 33, 371-424.
47. de Alba, E.; Tjandra, N. NMR Dipolar Couplings for the Structure Determination of Biopolymers in Solution. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 40, 175-197.
48. Autschbach, J.; Ziegler, T. Relativistic Computation of NMR Shieldings and Spin-Spin Coupling Constants. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: Chichester, 2002; Vol. 9, pp 306-323.
49. Cederberg, J.; Ward, J.; McAlister, G.; Hilk, G.; Beall, E.; Olson, D. The Hyperfine Interactions in CsF. J. Chem. Phys. 1999, 111, 8396-8399.
50. (a) Ruud, K.; Astrand, P.-O.; Taylor, P. R. An Efficient Approach for Calculating Vibrational Wave Functions and Zero-Point Vibrational Corrections to Molecular Properties of Polyatomic Molecules. J. Chem. Phys. 2000, 112, 2668-2683.
51. Astrand, P.-O.; Ruud, K.; Mikkelsen, K. V.; Helgaker, T. Rovibrationally Averaged Magnetizability, Rotational g Factor, and Indirect Spin Spin Coupling of the Hydrogen Fluoride Molecule. J. Chem. Phys. 1999, 110, 9463-9468.
52. Ramsey, N. F. Spectroscopy with Coherent Radiation: Selected papers of Norman F. Ramsey with Commentary; World Scientific Series in 20th Century Physics; World Scientific Publishing Co. Pte. Ltd.: Singapore, 1998; Vol. 21.
53. Pyykkö, P. Perspective on Norman Ramsey's Theories of NMR Chemical Shifts and Nuclear Spin-Spin Coupling. Theor. Chem. Acc. 2000, 103, 214-216.