The prediction of1H chemical shifts in amines: A semiempirical and ab initio investigation

Magnetic Resonance in Chemistry

Volumn 45, Issue 9, 2007, Pages 749-757

  Basso, Ernani A ^a   Gauze, Gisele F ^a   Abraham, Raymond J ^b  

^a STATE UNIVERSITY OF MARINGÁ   (Brazil)

^b UNIVERSITY OF LIVERPOOL   (United Kingdom)

Author keywords

1H chemical shifts; Amines; CHARGE; GIAO; NMR; NMR prediction

Indexed keywords

CHEMICAL SHIFT; ELECTRIC FIELDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POTENTIAL ENERGY; QUANTUM CHEMISTRY; STEREOCHEMISTRY;

1H CHEMICAL SHIFT; AB INITIO CALCULATIONS; AB INITIO INVESTIGATION; AMINO GROUP; ATOMIC ORBITAL; B3LYP/6-311++G; CHARGE; GAUGE-INVARIANT ATOMIC ORBITAL; NMR PREDICTION; SEMI-EMPIRICAL;

AMINES;

EID: 34548062692     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2043     Document Type: Article

References (26)

1. Zurcher RF. Prog. Nud. Magn. Reson. Spectrosc. 1967; 2: 205.
2. Pretsch E, Simon W, Seibl J, Clerc T. In Spectral Data for Structure Determination of Organic Compounds, 2nd edn., Springer-Verlag: London, 1989.
3. Alkorta I, Elguero J. Magn. Reson. Chem. 2004; 42: 955.
4. Abraham RJ, Byrne JJ, Griffiths L, Perez M. Magn. Reson. Chem. 2006; 44: 491.
5. Pouchert CJ, Behnke J. Aldrich Library of 13C and 1H FT NMR Spectra. Aldrich Chemical Company: Milwaukee, 1993.
6. Abraham RJ. Prog. Nucl. Magn. Reson. Spectrosc. 1999; 35: 85.
7. Abraham RJ, Griffiths L, Warne MA. J. Chem. Soc., Perkin Trans. 2 1998; 1751.
8. Abraham RJ, Bardsley B, Mobli M, Smith RJ. 2005; 43: 3.
9. NMRPredict. http://www.modgrah.co.uk [accessed 2006], Modgraph Consultants Ltd. 1, Oakland View, Oaklands Welwyn, Herts, AL6, ORJ, UK.
10. Dodds JL, McWeeny R, Sadlej AJ. Mol. Phys. 1980; 41: 1419.
11. Wolinski K, Hilton JF, Pulay P. J. Am. Chem. Soc. 1990; 112: 8251.
12. Pulay P, Hinton JF. Encyclopedia of Nuclear Magnetic Resonance. Wiley: New York, 1995.
13. Lampert H, Mikenda W, Karpfen A, Kählig H. J. Phys. Chem. A 1997; 101: 9610.
14. McConnell HM. J. Chem. Phys. 1957; 27: 226.
15. McClellan AL. Table of Experimental Dipole Moments Volume 3. Rahara Enterprises: El Cerrito, CA, 1989.
16. Pine SH, Sanchez BL. J. Org. Chem. 1971; 36: 829.
17. Meiners AF, Bolze C, Schorer AL, Morris FV. J. Org. Chem. 1958; 23: 1122.
18. Moore ML. Org. React. 1948; 5: 301.
19. Borch RF, Berstein MD, Durst HD. J. Am. Chem. Soc. 1971; 93: 2897.
20. Borch RF, Hassid AI. J. Org. Chem. 1972; 37: 1673.
21. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman 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, Adamo C, Jaramillo 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, Cliffords, Cioslowski J, Stefanov BB, Piskorz IP, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA. GAUSSIAN 03W (Revision 8.02). Gaussian: Pittsburgh, 2003.
22. Foresman JB, Frish AE. In Exploring Chemistry with Electronic Structure Methods, ed. Gaussian Inc: Pitsburg, 2nd edn., 1996.
23. Gunther H. NMR Spectroscopy-An Introduction. John Wiley & Sons: New York, 1980; 68.
24. Eliel EL, Wilen SH. Stereochemistry of Organic Compounds. Wiley: New York, 1994; 743.
25. Abraham RJ. Mobli M. unpublished work.
26. Kuo SS. Computer Applications of Numerical Methods, cd. 8. Addison Wesley: London, 1972; in.