Assignment of absolute configuration of holadyson by computed NMR chemical shifts

Journal of the Iranian Chemical Society

Volumn 11, Issue 1, 2014, Pages 179-186

  Amini, Saeed K ^a  

^a CHEMISTRY AND CHEMICAL ENGINEERING RESEARCH CENTER OF IRAN   (Iran)

Author keywords

Ab initio; Computational; Configuration; Holadyson; NMR

Indexed keywords

EID: 84891803774     PISSN: 1735207X     EISSN: 17352428     Source Type: Journal    
DOI: 10.1007/s13738-013-0288-3     Document Type: Article

References (20)

1. R. Tschesche, I. Morner, G. Snatzke, Ann. Chem. (Justus Liebigs Annalen der Chemie) 670, 103 (1963)
2. R. Tschesche, V. Knittel, G. Snatzke, Chem. Ber. 98, 1974 (1965)
3. B.S. Siddiqui, S.B. Usmani, S. Begum, S. Siddiqui, J. Nat. Prod. 57, 27 (1994)
4. S.G. Smith, J.M. Goodman, J. Am. Chem. Soc. 132, 12946 (2010) and references therein
5. A.D. Becke, J. Chem. Phys. 98, 5648 (1993)
6. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)
7. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157, 200 (1989)
8. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)
9. R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54, 724 (1971)
10. T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.V.R. Schleyer, J. Comput. Chem. 4, 294 (1983)
11. M.J. Frisch, J.A. Pople, J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
12. S.K. Amini, H. Shaghaghi, A.D. Bain, A. Chabok, M. Tafazzoli, Solid State Nucl. Magn. Res. 37, 13 (2010)
13. R. Ditchfield, Mol. Phys. 27, 789 (1974)
14. A. Klamt, G. Schurmann, J. Chem. Soc. Perkin Trans. 2, 799 (1993)
15. J. Andzelm, C. Kolmel, A. Klamt, J. Chem. Phys. 103, 9312 (1995)
16. V. Barone, M. Cossi, J. Phys. Chem. A 102, 1995 (1998)
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004
18. R.K. Harris, Nuclear Magnetic Resonance (A Physical View) (Longman Scientific & Technical, Hong Kong, 1986)
19. K.F. Riley, M.P. Hobson, S.J. Bence, Mathematical Methods for Physics and Engineering, 3rd edn. (Cambridge University Press, Cambridge, 2006)
20. The DP4 analysis is very easy to use, due to a versatile Java applet that the Goodman group has provided in the http://www-jmg.ch.cam.ac.uk/tools/nmr/ nmrParameters.html