1H and 13C NMR chemical shifts and spin-spin coupling constants in trans- and cis-decalins

Magnetic Resonance in Chemistry

Volumn 43, Issue 8, 2005, Pages 639-646

  Dodziuk, Helena ^a   Jaszuński, Michał ^a,b   Schilf, Wojciech ^a,b  

^a INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

^b INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

Author keywords

13C NMR; 1H NMR; Chemical shifts; Decalins; DFT calculations; J(C,C); J(C,H); NMR

Indexed keywords

DENSITY FUNCTIONAL THEORY; ORGANIC SOLVENTS;

13C NMR; 1H NMR; DECALIN; DENSITY-FUNCTIONAL THEORY CALCULATIONS; J(C,C); J(C,H); NMR CHEMICAL SHIFTS; SHIFT-AND; SPECTRA'S; SPIN-SPIN COUPLING CONSTANTS;

CHEMICAL SHIFT;

CARBON; DECALIN; NAPHTHALENE DERIVATIVE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; STANDARD; STEREOISOMERISM;

CARBON ISOTOPES; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; NAPHTHALENES; PROTONS; STEREOISOMERISM;

EID: 22244492286     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1598     Document Type: Article

References (41)

1. Merrit AT, Ley SV. Nat. Prod. Rep. 1992; 9: 243.
2. Melekhov A, Forgione P, Legoupy S, Fallis AG. Org. Lett. 2000; 2: 2793.
3. Cheung AK, Snapper ML. J. Am. Chem. Soc. 2002; 124: 11 584.
4. Verlinden L, Verstuif S, Verboven C, Eelen G, De Ranter C, Gao LJ, Chen YJ, Murad I, Choi M, Yamamoto K, Yamada S, Van Haver D, Vandewalle M, De Clercq PJ, Bouillon R. J. Biol. Chem. 2003; 278: 35 476.
5. Suslick KS, Hyeon TW, Fang MM. Chem. Mater. 1996; 8: 2172.
6. Kariya N, Fukuoka A, Utagawa T, Sakuramoto M, Goto Y, Ichikawa M. Appl. Catal. A 2003; 247: 247.
7. Hodoshima S, Arai H, Takaiwa S, Saito Y. Int. J. Hydrogen Energy 2003; 28: 1255.
8. Whitehouse C, Liu ML, Gao P. Adv. Environ. Res. 1999; 3: 243.
9. Kawai N, Fujibayashi Y, Kuwabara S, Takao K, Ijuin Y, Kobayashi S. Tetrahedron 2000; 56: 6467.
10. Dodziuk H, Sitkowski J, Stefaniak L, Jurczak J, Sybilska D. J. Chem. Soc., Chem. Commun. 1992; 207.
11. Dodziuk H, Sitkowski J, Stefaniak L, Jurczak J, Sybilska D. Supramol. Chem. 1993; 3: 79.
12. Dalling DK, Grant DM, Paul EG. J. Am. Chem. Soc. 1973; 95: 3718.
13. Tavernier D, Anteunis MJO. Org. Magn. Reson. 1984; 18: 109.
14. Helgaker T, Jaszunski M, Ruud K. Chem. Rev. 1999; 99: 293.
15. Vaara J, Jokisaari J, Wasylishen RE, Bryce DL. Prog. Nucl. Magn. Reson. Spectrosc. 2002; 41: 233.
16. Contreras RH, Barone V, Facelli JC, Peralta JE. Annu. Rep. NMR Spectrosc. 2003; 51: 167.
17. Helgaker T, Pecul M. In Calculation of NMR and EPR Parameters. Theory and Applications. Kaupp M, Buhl M, Malkin V (eds). Wiley-VCH: Weinheim, 2004; 101.
18. Ochsenfeld C, Kussmann J, Koziol F. Angew. Chem. Int. Ed. 2004; 43: 4485.
19. Sauer SPA, Krivdin LB. Magn. Reson. Chem. 2004; 42: 671.
20. Bagno A, Rastrelli F, Saielli G. J. Phys. Chem. A 2003; 107: 9964.
21. Malkin VG, Malkina OL, Salahub DR. Chem. Phys. Lett. 1994; 221: 91.
22. Dickson RM, Ziegler T. J. Phys. Chem. 1996; 100: 5286.
23. Sychrovsky V, Granfenstein J, Cremer D. J. Chem. Phys. 2000; 113: 3530.
24. Helgaker T, Watson M, Handy NC. J. Chem. Phys. 2000; 113: 9402.
25. Autschbach J, Ziegler T. J. Chem. Phys. 2000; 113: 936.
26. Watson MA, Salek P, Macak P, Jaszunski M, Helgaker T. Chem. Eur. J. 2004; 10: 4627.
27. Helgaker T, Jensen HJA, Jorgensen P, Olsen J, Ruud K, Ågren H, Auer AA, Bak KL, Bakken V, Christiansen O, Coriani S, Dahle P, Dalskov EK, Enevoldsen T, Fernandez B, Hättig C, Hald K, Halkier A, Heiberg H, Hettema H, Jonsson D, Kirpekar S, Kobayashi R, Koch H, Mikkelsen KV, Norman P, Packer MJ, Pedersen TB, Ruden TA, Sanchez A, Saue T, Sauer SPA, Schimmelpfennig B, Sylvester-Hvid KO, Taylor PR, Vahtras O. Dalton, an ab initio electronic structure program, Release 1.2, 2001. htttp://www.kjemi.uio.no/software/dalton/ dalton.html
28. Huzinaga S. Approximate Atomic Functions. Technical Report. University of Alberta, Edmonton (Canada), 1971.
29. Bendal MR, Pegg DT. J. Magn. Reson. 1983; 53: 144.
30. Nakashima TT, Boban KJ, McClung RED. J. Magn. Reson. 1984; 59: 124.
31. Chesnut DB, Foley CK. Chem. Phys. Lett. 1985; 118: 316.
32. Dirac PAM. Proc. R. Soc. London, Sec. A 1929; 123: 714.
33. Lynden-Bell RM, Harris RK. Nuclear Magnetic Resonance Spectroscopy. Nelson: London, 1969.
34. Karplus M. J. Chem. Phys. 1959; 30: 11.
35. Karplus M. J. Am. Chem. Soc. 1963; 85: 2870.
36. Roznyatovski VA, Sergeyev NM, Chertkov VA. Magn. Reson. Chem. 1991; 29: 304.
37. Chertkov VA, Sergeyev NM. J. Am. Chem. Soc. 1977; 99: 6750.
38. Krivdin LB. Magn. Reson. Chem. 2005; 43: 101.
39. Ruden TA, Helgaker T, Jaszunski M. Chem. Phys. 2004; 296: 53.
40. Lutnaes OB, Ruden TA, Helgaker T. Magn. Reson. Chem. 2004; 42: S117.
41. Garbisch EW, Griffith MG. J. Am. Chem. Soc. 1968; 90: 6543.