An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

Theoretical Chemistry Accounts

Volumn 108, Issue 4, 2002, Pages 240-245

  Jaszuński, Michał ^a   Dolgonos, Grigory ^b   Dodziuk, Helena ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

Ab initio calculations; Bicyclobutane; Inverted carbon; NMR properties

Indexed keywords

BICYCLO COMPOUND; BUTANE; CARBON; HYDROGEN;

AB INITIO CALCULATION; ACCELERATION; ARTICLE; ATOM; ELECTRON; GEOMETRY; INFRARED SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 0036026865     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0378-2     Document Type: Article

References (40)

1. Helgaker T, Jaszunski M, Ruud K (1999) Chem Rev 99: 293
2. Ruud K, Helgaker T, Kobayashi R, Jorgensen P, Bak KL, Jensen HJA (1994) J Chem Phys 100: 8178
3. Vahtras O, Ågren H, Jorgensen P, Jensen HJA, Padkjaer SB, Helgaker T (1992) J Chem Phys 96: 6120
4. Gauss J, Stanton JF (2000) Phys Chem Chem Phys 2: 2047
5. Auer AA, Gauss J (2001) J Chem Phys 115: 1619
6. Jaszunski M, Ruud K (2001) Chem Phys Lett 336: 473
7. Pecul M, Jaszuński M, Sadlej J (1999) Chem Phys Lett 305: 139
8. Pecul M, Dodziuk H, Jaszunski M, Lukin O, Leszczynski J (2001) Phys Chem Chem Phys 3: 1986
9. Dodziuk H (1994) Top Stereochem 21: 351
10. Dodziuk H (1995) Modern conformational analysis. Elucidating novel exciting molecular structures. VCH Publishers, New York
11. Komarov IV (2001) Russ Chem Rev 70: 991
12. Wiberg KB (1989) Chem Rev 89: 997
13. Kuznetsova TA, Istomina NV, Krivdin LB (2000) Russ J Org Chem 36: 638
14. Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96: 6796
15. Schindler M, Kutzelnigg W (1982) J Chem Phys 76: 1919
16. Huzinaga S (1971) Approximate atomic functions. Technical report. University of Alberta, Edmonton
17. Huzinaga S (1965) J Chem Phys 42: 1293
18. Helgaker T, Jaszunski M, Ruud K, Górska A (1998) Theor Chem Acc 99: 175
19. London F (1937) J Phys Radium 8: 397
20. Ditchfield R (1972) J Chem Phys 56: 5688
21. Wolinski K, Hinton JF, Pulay P (1990) J Am Chem Soc 112: 8251
22. Helgaker T, Jensen HJA, Jørgensen 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 (2001) Dalton, a molecular electronic structure program. Release 1.2. See http://www.kjemi.uio.no/software/dalton/dalton.html
23. Stanton JF, Gauss J, Watts JD, Lauderdale WJ, Bartlett RJ (1994) ACES II Program System. Release 2.0. QTP, University of Florida, Gainesville
24. Szalay PG, Gauss J, Stanton JF (1998) Theor Chem Acc 100: 5
25. Wiberg KB, Waddell ST, Rosenberg RE (1990) J Am Chem Soc 112: 2184
26. Walters VA, Hadad CM, Thiel Y, Colson SD, Wiberg KB, Johnson PM, Foresman JB (1991) J Am Chem Soc 113: 4782
27. Sakai S (2000) Chem Phys Lett 319: 687
28. Orendt AM, Facelli JC, Grant DM, Michl J, Walker FH, Dailey WP, Waddell ST, Wiberg KB, Schindler M, Kutzelnigg W (1985) Theor Chim Acta 68: 421
29. Kalinowski HO, Berger S, Braun S (1994) Carbon-13 NMR spectroscopy. Wiley, Chichester
30. Ochsenfeld C (2000) Phys Chem Chem Phys 2: 2153
31. Wüthrich K, Meiboom S, Snyder LC (1970) J Chem Phys 52: 230
32. Finkelmeier H, Lüttke W (1978) J Am Chem Soc 100: 6261
33. Pomerantz M, Hillenbrand DF (1973) J Am Chem Soc 95: 5809
34. Pomerantz M, Fink R, Gray GA (1976) J Am Chem Soc 98: 291
35. Bertrand RD, Grant DM, Allred EL, Hinshaw JC, Strong AB (1972) J Am Chem Soc 94: 997
36. Galasso V (1987) Chem Phys 117: 415
37. Galasso V (1994) Chem Phys Lett 230: 387
38. Carmichael I (1993) J Phys Chem 97: 1789
39. Sekino H, Bartlett RJ (1994) Chem Phys Lett 225: 486
40. Günther H (1980) NMR spectroscopy. An introduction. Wiley, Chichester