Structure, conformation and NMR studies on 1,2-dioxane and halogen substituted 1,2-dioxane molecules

Computational Biology and Chemistry

Volumn 27, Issue 3, 2003, Pages 173-183

  Senthilkumar, K ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

1,2 Dioxane; 13C NMR chemical shift; Ab initio; Density functional theory; Maximum hardness principle; Relative energies

Indexed keywords

CONFORMATIONS; ELECTRONS; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION;

RELATIVE ENERGIES;

MOLECULAR STRUCTURE;

EID: 84962433276     PISSN: 14769271     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(02)00019-0     Document Type: Article

References (27)

1. Atri M.G., Baldwin R.R., Evans G.A., Walker R.W. J. Chem. Soc. Faraday Trans. 74:1978;366.
2. Batich C., Adam W. Tetra. Lett. 16:1974;1467.
3. Becke A.D. Phys. Rev. A. 38:1988;3098.
4. Carballeira R.A., Mosquera, Rios M.A. J. Comput. Chem. 10:(7):1989;911.
5. Ditchfield R. Mol. Phys. 27:1974;789.
6. Dorman D.E. J. Org. Chem. 40:1975;3729.
7. Faulkner D.J. Nat. Prod. Rep. 7:1990;269.
8. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Cioslowski, J., Stefanov, B.B., Nanayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, V., Stewart, J.P., Head-Gordon, M., Gonzalez, C., Pople, J.A., 1995. Gaussian 94W, Revision B.2; Gaussian, Inc., Pittsburgh, PA.
9. Hunt R., Leacock R., Peters C., Hecht K. J. Chem. Phys. 44:1965;22.
10. Iijima K., Ohashi O. J. Mol. Struct. 291:1993;159.
11. Iijima K., Matsuoka K., Sakaisumi T., Ohasshi O. Bull. Chem. Soc. Japan. 69:1996;2486.
12. Jorge, N.L., Gomez-Vara, M.E., Cafferata, L.F.R., Castro, E.A., 2002. J. Ind. Chem. Soc., in press.
13. Kaplan M.L., Taylor G.N. Tetra. Lett. 4:1973;295.
14. Kobagashi T. Bull. Chem. Soc. Japan. 46:1973;1558.
15. Kolandaivel P., Senthilkumar K. J. Mol. Struct. (THEOCHEM). 535:2001;61.
16. Kolandaivel P., Kuze N., Sakaizumi T., Ohashi O., Iijima K. J. Phys. Chem. A. 101:1997;2873.
17. Kondo T., Tanimoto M., Matsumoto M., Nomoto K., Achiba Y., Kimura K. Tetra. Lett. 21:1980;1649.
18. Lay T.H., Bozzelli W. Chem. Phys. Lett. 268:1997;175.
19. Lay T.H., Yamada T., Tsai P.L., Bozzelli W. J. Phys. Chem. A. 101:(13):1997;2471.
20. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
21. Miertus S., Scrocco E., Tomasi J. Chem. Phys. 55:1981;117.
22. Møller C., Plesset M.S. Phys. Rev. 46:1934;618.
23. Predew J.P., Wang Y. Phys. Rev. B. 45:1992;244.
24. Senthilkumar, K., Kolandaivel, P., 2001. J. Comput. aided Mol. design, communicated.
25. Senthilkumar K., Kolandaivel P. Comput. Chem. 26:(3):2002;207.
26. Silverstein R.M., Bassler G.C., Morrill T.C. Spectrometric Identification of Organic Compounds. 1991;Wiley, New York.
27. Wolinski K., Hinton J.F., Fulay P. J. Chem. Soc. 112:1990;8251.