Statistical analysis of13C and15N NMR chemical shifts from GIAO/B3LYP/6-311++G** calculated absolute shieldings

Magnetic Resonance in Chemistry

Volumn 45, Issue 9, 2007, Pages 797-800

  Blanco, Fernando ^a   Alkorta, Ibon ^a   Elguero, José ^a  

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

13C NMR; 15N NMR; GIAO

Indexed keywords

13C NMR; 15N NMR; B3LYP/6-311++G; GIAO; NMR CHEMICAL SHIFTS;

SHIELDING;

EID: 34548081813     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2053     Document Type: Article

References (46)

1. Bühl M, Hamprecht FA. J. Comput. Chem. 1998; 19: 113.
2. Witanowski M, Bieddrzycka Z, Grela K, Wejroch K. Magn. Reson. Chem. 1998; 36: S85.
3. Del Bene JE, Perera SA, Bartlett RJ. J. Phys. Chem. 1999; 103: 8121.
4. Cmoch P, Korczak H, Stefaniak L, Webb GA. J. Phys. Org. Chem. 1999; 12: 470.
5. Kleinpeter E, Hilfert L, Koch A. J. Phys. Org. Chem. 1999; 12: 725.
6. Gee M, Wasylischen RE, Eichele K, Wu G, Cameron TS, Mathey F, Laporte F. Can. J. Chem. 2000; 78: 118.
7. Brender JR, Taylor DM, Ramamoorthy A. J. Am. Chem. Soc. 2001; 123: 914.
8. Barone V, Crescendi O, Improta R. Quant. Struct.-Act. Relat. 2002; 21: 105.
9. Alam TM. Int. J. Mol. Sci. 2002; 3: 888.
10. Poater J, van Lenthe E, Baerends EJ. J. Chem. Phys. 2003; 118: 8584.
11. Fukaya H, Ono T. J. Comput. Chem. 2003; 25: 51.
12. Tahmassebi D. Magn. Reson. Chem. 2003; 41: 273.
13. Ananikov VP. Central Eur. J. Chem. 2004; 2: 196.
14. Yüksek H, Cakmak I, Sadi S, Alkan M, Baykara H. Int. J. Mol. Sci. 2005; 6: 219.
15. Ebead Y, Wróblewska A, Krzyminski K, Rak J, Blazejowski J. J. Phys. Org. Chem. 2005; 18: 870.
16. Mothana B, Ban F, Boyd RJ, Thompson A, Hadden CE. Mol. Phys. 2005; 103: 1113.
17. Guo C, Persons J, Harbison GS. Magn. Reson. Chem. 2006; 44: 832.
18. Katritzky AR, Akhmedov NG, Doskocz J, Hall CD, Akhmedova RG, Majumder S. Magn. Reson. Chem. 2007; 45: 5.
19. Radhakrishnan P, Sreekumari Nair P, Kolawole GA, Revaprasadu N, Hawkes GE, Motevalli M, Bento ES, O'Brien P. Magn. Reson. Chem. 2007; 45: 59.
20. Afonin AV, Ushakov IA, Mikhaleva AI, Trofimov BA. Magn. Reson. Chem. 2007; 45: 220.
21. Alkorta I, Elguero J. Struct. Chem. 1998; 9: 187.
22. Jagerovic N, Jimeno ML, Alkorta I, Elguero J, Claramunt RM. Tetrahedron 2000; 58: 9089.
23. Claramunt RM, López C, García MA, Denisov GS, Alkorta I, Elguero J. New J. Chem. 2003; 27: 734.
24. Yap GPA, Alkorta I, Elguero J, Jagerovic N. Spectroscopy 2004; 18: 605.
25. Alkorta I, Elguero J. Magn. Reson. Chem. 2004; 42: 955.
26. Barros AIRN, Silva AMS, Alkorta I, Elguero J. Tetrahedron 2004; 60: 6513.
27. Lévai A, Silva AMS, Pinto DCGA, Cavaleiro JAS, Alkorta I, Elguero J, Jekö J. Eur. J. Org. Chem. 2004; 4672.
28. Yap GPA, Jové FA, Claramunt RM, Sanz D, Alkorta I, Elguero J. Awst, J. Chem. 2005; 58: 817.
29. Claramunt RM, López C, Lott S, Santa María MD, Alkorta I, Elguero J. Helv. Chim. Acta 2005; 88: 1931.
30. Claramunt RM, García MA, López C, Trofimenko S, Yap GPA, Alkorta I, Elguero J. Magn. Reson. Chem. 2005; 43: 89.
31. Lévai A, Silva AMS, Cavaleiro JAS, Alkorta I, Elguero J, Jekö J. Eur. J. Org. Chem. 2006; 2825.
32. Claramunt RM, Santa María MD, Sanz D, Alkorta I, Elguero J. Magn. Reson. Chem. 2006; 44: 566.
33. SanzD, Claramunt RM, Saini A, Kumar V, Aggarwal R, Singh SP, Alkorta I, Elguero J. Magn. Reson. Chem. 2007; 45: 513.
34. López C, Claramunt RM, García MA, Pinilla E, Torres MR, Alkorta I, Elguero J. Crysf. Growth & Design 2007; 7: 1176.
35. http://en.wikipedia.org/wiki/Robust.statistics[accessed 2007].
36. Kalinowski HO, Berger S, Braun S. Carbon-13 NMR Spectroscopy. John Wiley & Sons: Chichester, 1988.
37. Berger S, Braun S, Kalinowski HO. NMR Spectroscopy of the Non-Metallic Elements. John Wiley & Sons: Chichester, 1997.
38. Spectral Database for Organic Compounds, http://www.aist. go.jp/RIODB/SDBS/cgi-bin/creindex.cgi [accessed 2007].
39. Bremser W, Kroschwitz JI, Roberts JD. J. Am. Chem. Soc. 1969; 91: 6189.
40. Parr RG, Yang W. Density-Functional Theory of Atoms and Molecules. Oxford: New York, 1989.
41. Bartolotti LJ, Fluchick K. Reviews in Computational Chemistry, Vol. 7, Lipkowitz KB, Boyd DB (eds). VCHPublishers: NewYork, 1996; 187.
42. Frisch MJ, Pople JA, Krishnam R, Binkley JS. J. Chem. Phys. 1984; 80: 3265.
43. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery J A Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adao C, Jaramill J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Parkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromil, Martin RL, Fox DJ, Keith T, Al-LahamMA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Gaussian, Inc.: Pittsburgh, PA, 2003.
44. McIver JW, Komornicki AK. J. Am. Chem. Soc 1972; 94: 2625.
45. Ditchfield R. Mol. Phys. 197'4; 27: 789;
46. (b) London F. J. Phys. Radium 1937; 8: 397.