Systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) spin-spin coupling constants for molecules with C, N, and O double and triple bonds and selected F-substituted derivatives

Journal of Chemical Theory and Computation

Volumn 5, Issue 1, 2009, Pages 208-216

  Del Bene, Janet E ^a   Alkorta, Ibon ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 61549114662     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800321b     Document Type: Article

References (48)

1. 2O, and HF and their protonated and deprotonated ions and hydrogen-bonded complexes. J. Chem. Theory Comput. 2008, 4, 967.
2. Pople, J. A.; Binkley, J. S.; Seeger, R. Theoretical models incorporating electron correlation. Int. J. Quantum Chem. Quantum Chem. Symp. 1976, 10, 1.
3. Krishnan, R.; Pople, J. A. Approximate fourth-order perturbation theory of the electron correlation energy. Int. J. Quantum Chem. 1978, 14, 91.
4. Bartlett, R. J.; Silver, D. M. Many-body perturbation theory applied to electron pair correlation energies. I. Closed-shell first-row diatomic hydrides. J. Chem. Phys. 1975, 62, 3258.
5. Bartlett, R. J.; Purvis, G. D. Many-body perturbation theory, coupled-pair many-electron theory, and the importance of quadruple excitations for the correlation problem. Int. J. Quantum Chem. 1978, 14, 561.
6. Hehre, W. J.; Ditchfield, 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. 1982, 56, 2257.
7. Hariharan, P. C.; Pople, J. A. The influence of polarization functions on molecular orbital hydrogenation energies. Theor. Chim. Acta 1973, 28, 213.
8. Spitznagel, G. W.; Clark, T.; Chandrasekhar, J.; Schleyer, P. v. R. Stabilization of methyl onions by first-row substituents. The superiority of diffuse function-augmented basis sets for anion calculations. J. Comput. Chem. 1982, 3, 363.
9. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F. J. Comput. Chem. 1983, 4, 294.
10. Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods. J. Phys. Chem. Ref. Data 1979, 8, 619.
11. Bürger, H.; Schneider, W.; Sommer, S.; Thiel, W.; Willner, H. The vibrational spectrum and rotational constants of difluoroethyne FCCF. Matrix and high resolution infrared studies and ab initio calculations. J. Chem. Phys. 1991, 95, 5660.
12. Herzberg, G. Electronic spectra and electronic structure of polyatomic molecules; Van Nostrand: New York, 1966; pp 629, 631, 640.
13. Sverdlov, L. M.; Kovner, M. A.; Krainov, E. P. Vibrational spectra of polyatomic molecules; Wiley: New York, 1974; p 427.
14. Laurie, V. W.; Pence, D. T. J. Chem. Phys. 1963, 38, 2693.
15. 2. Inorg. Chem. 1967, 6, 309.
16. Stothers, J. B. Carbon-13 NMR Spectroscopy; Academic Press: New York, 1972; pp 370, 375.
17. Bürger, H.; Sommer, S. Isolation, characterization and some properties of free difluoroethyne, FC≡CF. J. Chem. Soc., Chem. Commun. 1991, 456.
18. Del Bene, J. E.; Provasi, P.; Alkorta, I.; Elguero, J. Resolving an apparent discrepancy between theory and experiment: Spin-spin coupling constants for FCCF. Magn. Reson. Chem. 2008, 46, 1003.
19. Berger, S.; Braun, S. Kalinowski, H.-O. NMR Spectroscopy of the Non-Metallic Elements; John Wiley & Sons: Chichester, 1997; pp 274, 277, 386, 636, 646.
20. Kalinowski, H.-O.; Berger, S.; Braun, S. Carbon-13 NMR Spectroscopy; John Wiley & Sons: Chichester, 1988; pp 550, 579.
21. 13C-enriched acetylene in gaseous mixtures with xenon and carbon dioxide. J. Phys. Chem. A 2000, 104, 5955.
22. (a) Ruden, T. A.; Lutnæs, O. B.; Helgaker, T.; Ruud, K. Vibrational corrections to indirect nuclear spin-spin coupling constants calculated by density-functional theory. J. Chem. Phys. 2003, 118, 9572.
23. (b) Ruden, T. A.; Helgaker, T.; Jaszunski, M. The NMR indirect nuclear spin-spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections. Chem. Phys. 2004, 296, 53.
24. (c) Ruden, T. A.; Ruud, K. Ro-vibrational corrections to NMR parameters. In Calculation of NMR and EPR Parameters; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 153.
25. (d) Helgaker, T.; Jaszuński, M.; Pecul, M. The quantum-chemical calculation of NMR indirect spin-spin coupling constants. Prog. Nucl. Magn. Reson. Spectrosc. 2008, 53, 249.
26. 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 SOP-PA(CCSD). Theor. Chem. Acc. 1998, 100, 275.
27. 2. J. Chem. Phys. 1987, 87, 2138.
28. (b) Oddershede, J.; Geertsen, J.; Scuseria, G. E. Nuclear spin-spin coupling constant of HD. J. Phys. Chem. 1988, 92, 3056.
29. (a) Nielsen, E. S.; Jørgensen, P.; Oddershede, J. Transition moments and dynamic polarizabilities in a second order polarization propagator approach. J. Chem. Phys. 1980, 73, 6238.
30. (b) Oddershede, J.; Jørgensen, P.; Yeager, D. L. Polarization Propagator Methods in Atomic and Molecular Calculations. Comp. Phys. Rep. 1984, 2, 33.
31. 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.
32. 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.
33. Perera, S. A.; Sekino, H.; Bartlett, R. J. Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions. J. Chem. Phys. 1994, 101, 2186.
34. Perera, S. A.; Nooijen, M.; Bartlett, R. J. Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants. J. Chem. Phys. 1996, 104, 3290.
35. Schäfer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 1992, 97, 2571.
36. (a) Gauss, J.; Stanton, J. F. Electron-correlated methods for the calculation of NMR chemical shifts. In Calculation of NMR and EPR Parameters; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004; p 153.
37. (b) Sauer, S. P. A.; Paidarová, I. Correlated linear response calculations of the C6 dispersion coefficients of hydrogen halides. Comput. Lett. 2007, 3, 399.
38. Frisch, M. J.; et al. Gaussian 03; Gaussian, Inc.: Wallingford, CT, 2004.
39. Angeli, C. et al. DALTON, a molecular electronic structural program, Release 2.0; 2005. http://www.kjemi.uio.no/software/dalton/dalton.html (accessed Oct 16, 2006).
40. Stanton, J. F.; et al. ACES II, a program product of the Quantum Theory Project; University of Florida: Gainesville, FL.
41. Lynden-Bell, R. M.; Harris, R. K. Nuclear Magnetic Resonance Spectroscopy. Appleton Century Crofts: New York, 1969.
42. 2, NH, O, S): Ab initio calculations using optimized contracted basis sets. J. Chem. Phys. 2001, 115, 1324.
43. (b) Barone, V.; Peralta, J. E.; Contreras, R. H.; Sosnin, A. V.; Krivdin, L. B. Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect Magn. Reson. Chem. 2001, 39, 600.
44. (c) Wu, A.; Cremer, D. Analysis of multipath transmission of spin-spin coupling constants in cyclic compounds with the help of partially spin-polarized orbital contributions. Phys. Chem. Chem. Phys. 2003, 5, 4541.
45. (d) Pecul, M.; Helgaker, T. The spin-spin coupling constants in ethane, methanol and methylamine: A comparison of DFT, MCSCF and CCSD results. Int. J. Mol. Sci. 2003, 4, 143.
46. (e) Rusakov, Y. Y.; Krivdin, L. B.; Schmidt, E. Y.; Mikhaleva, A. I.; Trofimov, B. A. Nonempirical calculations of NMR indirect spin-spin coupling constants. Part 15: Pyrrolylpyridines. Magn. Reson. Chem. 2006, 44, 692.
47. (a) Christiansen, O.; Koch, H.; Jørgensen, P.; Helgaker, T. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene. Chem. Phys. Lett. 1996, 263, 530.
48. (b) Cybulski, H.; Pecul, M.; Sadlej, J. On the calculation of nuclear spin-spin coupling constants in small water clusters. Chem. Phys. 2006, 326, 431.