Electric field effects on -2JHH spin-spin couplingconstants

International Journal of Molecular Sciences

Volumn 4, Issue 4, 2003, Pages 218-230

  Grayson, Martin ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Electric field; NMR; Solvent shift; Spin spin coupling

Indexed keywords

FLUOROMETHANE; METHANE; METHYL BROMIDE; METHYL CHLORIDE; METHYL IODIDE; METHYLLITHIUM; METHYLPOTASSIUM; METHYLSODIUM; ORGANOMETALLIC COMPOUND; UNCLASSIFIED DRUG;

ARTICLE; CONFORMATION; COVALENT BOND; ELECTRIC FIELD; ELECTRON SPIN RESONANCE; GEOMETRY; NUCLEAR MAGNETIC RESONANCE; POLARIZATION;

EID: 3142581925     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i4040218     Document Type: Article

References (48)

1. Buckingham, A.D. Can. J. Chem. Chemical Shifts in the Nuclear Magnetic Resonance Spectra of Molecules Containing Polar Groups 1960, 38, 300-307.
2. Raynes, W. T. In Nuclear Magnetic Shieldings and Molecular Structure, Tossell, J. A., Ed; Proceedings of the NATO Advanced Research Workshop on the Calculation of NMR Shielding constants and their use in the Determination of the Geometric and Electronic Structures of Molecules and Solids, College Park, Maryland, Kluwer Academic Publishers, 1993; pp401-420.
3. Raynes, W. T.; In The Encyclopedia of Nuclear Magnetic Resonance, Grant, D. M.; Harris, R. K., Eds; Wiley, Chichester, 1996; Vol. 3, pp1846-1856.
4. Raynes, W. T.; Ratcliffe, R. Nuclear site symmetry and nuclear magnetic shielding in a uniform electric field Molec. Phys. 1979, 37, 571-578.
5. Grayson, M. The Computation and Experimental Derivation of NMR Shielding Polarizabilities, submitted to Recent Research Developments in Quantum Chemistry, Transworld Research Network, Trivandrum, India, 2002.
6. Grayson, M. The Estimation of Molecular Polarizability and Magnetizability, In Recent Research Developments in Physical Chemistry; Pandalai, S. G., Ed.; Transworld Research Network, Trivandrum, India, 2002; Vol. 6, in press.
7. 2, NH, O, S): Ab initio calculations using optimized contracted basis sets J. Chem. Phys. 2001, 115, 1324-1334.
8. Karplus, M. Contact Electron-spin Coupling of Nuclear Magnetic Moments J. Chem. Phys. 1959, 30, 11-15.
9. Karplus, M. Vicinal Proton Coupling in Muclear Magnetic Resonance J. Amer. Chem. Soc. 1963, 85, 2870-2871.
10. Grayson, M.; Sauer, S. P. A. The computation of K arplus Equation coefficients and their components using self-consistent field and second order polarization propagator methods Molecular Physics 2000, 98, 1981-1990.
11. Nielsen, E. S.; Jørgensen, P.; and Oddershede, J. Transition moments and dynamic polarizabilities in a second order polarization propagator approach J. Chem. Phys. 1980, 73, 6238-6246.
12. Packer, M. J.; Dalskov, E. K.; Enevoldsen, T.; Jensen, H. J. Aa.; Oddershede, J. A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene J. Chem. Phys. 1996 105, 5886-5900.
13. Bak, K. L.; Koch, H.; Oddershede, J.; Christiansen, O.; Sauer, S. P. A. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene J. Chem. Phys., 2000 112, 4173-4185.
14. Enevoldsen, T.; Oddershede, J.; Sauer, S. P. A. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD) Theor. Chem. Acc., 1998, 100, 275-284.
15. Sauer, S. P. A. Second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes - SOPPA(CCSD): The polarizability and hyperpolarizability of Li- J. Phys. B: At. Mol. Opt. Phys., 1997, 30, 3773-3780.
16. Dalskov, E. K.; Sauer, S. P. A. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four Black Box Methods J. Phys. Chem. A, 1998, 102, 5269-5274.
17. -) ions Chem. Phys. 1998, 238, 385-399.
18. Kirpekar, S.; Sauer, S. P. A. Calculations of the indirect nuclear spin-spin coupling constants of PbH4 Theor. Chem. Acc. 1999, 103, 146-153.
19. Sauer, S. P. A.; Raynes, W. T. Nuclear spin-spin coupling in silane and its isotopomers: Ab initio calculation and experimental investigation J. Chem. Phys. 2001, 115, 5994-6006.
20. Lantto, P.; Vaara, J. Effect of correlating core orbitals in calculations of nuclear spin-spin couplings J. Chem. Phys. 2001, 114, 5482-5490.
21. Abramowitz, M.; Segun, I. A. Handbook of Mathematical Functions, Dover, New York, 1968.
22. Grayson, M. Substitution Effects by SCF and Hückel Theory Int. J. Quantum Chem. 1997, 61, 919-927.
23. Dalton, a molecular electronic structure program, Release 1.2 (2001), written by Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Hättig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sylvester-Hvid, K. O.; Taylor, P. R.; and Vahtras, O. http://www.kjemi.uio.no/software/dalton/dalton.html 2001.
24. 2DF J. Mol. Struct. 1976, 32, 29-36.
25. 3CL-37 from the nu-4 infrared and raman bands J. Mol. Spectrosc. 1981, 88, 378-393.
26. Schneider, W.; Thiel, W. Abinitio calculation of anharmonic force fields for the methyl, silyl, germyl and stannyl halides Chem. Phys. 1992, 159, 49-56.
27. Duncan, J. L. The Equilibrium Geometries of the Methyl Halides J. Mol. Struct. 1970, 6 447-456.
28. Dunning, T. H. Jr. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys. 1989, 90, 1007-1023.
29. Woon, D. E.; Dunning, T. H. Jr,. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon J. Chem. Phys., 1995 103, 4572-4585.
30. Schafer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr J. Chem. Phys, 1972, 97, 2571-2577.
31. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, Second edition, Gaussian, Inc., Pittsburgh, PA, 15106 USA, 1993.
32. Hehre, W. J.; Ditchford, R.; Pople, J. A. Self Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules J. Chem. Phys. 1972, 56, 2257-2261.
33. Ramsey, N. F. Electron Coupled Interactions between Nuclear Spins in Molecules Phys. Rev. 1953, 91, 303-307.
34. Barfield, M. Indirect Coupling: Theory and Applications in Organic Chemistry The Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M.; Harris, R. K., Eds.; Wiley; Chichester, 1996; Vol. 4, p2520-2532.
35. 3H 2000, 112, 3493-3498.
36. 2 and CO Chem. Phys. Lett. 1993, 209, 201-206.
37. de Kowalewski, D. G.; Kowalewski, V. J.; Peralta, L. E.; Eskuche, G.; Contreras, R. H.; Esteban, A. L.; Galache, M. P.; Diez, E.; Intramolecular electric field effect on a (1)J(C,H) NMR spin- spin coupling constant. An experimental and theoretical study Magn. Reson. Chem. 1999, 37, 227-231.
38. Raynes, W. T.; Grayson, M. The Electric Field Dependence of Spin-Spin Coupling 12th International Conference of the International Society of Magnetic Resonance, University of Sydney NSW, 16-21 July 1995,
39. Sadlej, A. J. Medium-size Polarized Basis Sets for High-level Correlated Calculations of Molecular Electric Properties Collection Czech Chem. Commun. 1988, 53, 1995-2016.
40. Bogaard, M. P.; Buckingham, A. D.; Pierens, R. K.; White, A. H. Rayleigh Scattering Depolarization Ratio and Molecular Polarizability Anisotropy for Gases J. chem. Soc. Faraday Trans. 2 1978, 74, 3008-3015.
41. Bogaard, M. P.; Orr, B. J.; Buckingham, A. D.; Ritchie, G. L. D. Temperature-dependence of the Kerr effect of the chloromethanes J. chem. Soc. Faraday Trans. 2, 1978, 74, 1573-1578.
42. 4. Comparison of experimental and ab initio calculated polarizabilities J. Phys. Chem. A, 2002, 106, 4257-4262.
43. Barns, A. N. M.; Turner, D. J.; Sutton, L. E. Total Electric Polarizations of Several Polar Gases Trans. Faraday. Soc. 1971, 67, 2902-2906.
44. Guella, T.; Miller, T. M.; Stockdale, J. A. D.; Bederson, B.; Vuskovic, L. Polarizabilities of the alkali halide dimers. II J. Chem. Phys., 1991 94 6857-6861.
45. Jao, T. C.; Beebe, N. H. F.; Person, W. B.; Sabin, J. R. Molecular polarizability estimates for vibrational spectral interpretation Chem. Phys. Lett., 1974 26 474-478.
46. Williams, D. H.; Fleming, I. Spectroscopic methods in organic chemistry, 5th edition, McGraw-Hill, 1995.
47. Harris, R. K. Nuclear Spin Properties & Notation The Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M.; Harris, R. K., Eds.; Wiley; Chichester, 1996; Vol. 5, p3301-3314.
48. Pecul, M.; Sadlej, J. The nuclear spin-spin coupling constants in the water dimer Chem. Phys. Lett., 1999, 308, 486-494.