Ab initio and molecular mechanics study of 1,2-dimethoxyethane and 12- crown-4

Journal of Molecular Structure: THEOCHEM

Volumn 467, Issue 3, 1999, Pages 211-222

  Bultinck, Patrick ^a   Goeminne, Andre ^a   Van De Vondel, Dirk ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

12 crown 4; Ab initio; Crown ether; Macrocycle; Molecular mechanics

Indexed keywords

ETHANE; ETHYLENE GLYCOL;

ARTICLE; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; STRUCTURE ANALYSIS;

EID: 0033618454     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00512-0     Document Type: Article

References (35)

1. Crown Compounds: Toward Future Applications. Cooper S.R. 1992;VCH.
2. Martell A.E., Smith R.M. Critical Stability Constants. Vol. 1-6:1974;Plenum Press, New York.
3. Hancock R.D., Martell A.E. Chem. Rev. 98:1989;1875.
4. Hay B.P., Rustad J.R., Zipperer J.P., Wester D.W. J. Mol. Struct. (Theochem). 337:1995;39.
5. Allinger N.L., Yuh Y.H., Lii J.-H. J. Am. Chem. Soc. 111:1989;8551.
6. MM3 versions 1994 and 1996, obtained from QCPE.
7. Saunders M. J. Am. Chem. Soc. 109:1987;3150.
8. Schmidt M.W., Balridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S.J., Windus T.L., Dupuis M., Montgomery J.A. J. Comput. Chem. 14:1993;1347.
9. Van Alsenoy C., Peeters A. J. Mol. Struct. (Theochem). 286:1993;19.
10. R.J. Harrisson, TCGMSG message passing toolkit, Battelle Pacific Northwest Laboratory.
11. PVM version 3.3: Parallel virtual machine system, University of Tennessee, Knoxville, TN, Oak Ridge National Laboratory, Oak Ridge, TN. Emory University, Atlanta, GA: Authors: A.L. Beguelin, J.J. Dongarra, G.A. Geist, W.C. Jiang, R.J. Manchek, B.K. Moore, V.S. Sunderam.
12. Bultinck P., Goeminne A., Van de Vondel D. J. Mol. Struct. (Theochem). 357:1995;19.
13. NBO 4.0 E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (1994).
14. Faegri J. Almlöf; K., Korsell K. J. Comp. Chem. 3:1982;385.
15. Van Alsenoy C. J. Comp. Chem. 9:1988;620.
16. Seidl E.T., Schaefer H.F. III. J. Phys. Chem. 95:1991;3589.
17. Senderowitz H., Golender L., Fuchs B. Tetrahedron. 50:1994;9707.
18. Jaffe R.L., Smith G.D., Yoon D.Y. J. Phys. Chem. 97:1993;12745.
19. Radom L., Lathan W.A., Hehre W.J., Pople J.A. J. Am. Chem. Soc. 95:1973;693.
20. Tsuzuki S., Uchimaru T., Tanabe K., Hirano T. J. Phys. Chem. 97:1993;1346.
21. Andersson M., Karlström G. J. Phys. Chem. 89:1985;4957.
22. Anderson W.P., Behm P., Glennon T.M., Zerner M.C. J. Phys. Chem. A. 101:1997;1920.
23. Glendening E.D., Feller D., Thompson M.A. J. Am. Chem. Soc. 116:1994;10657.
24. Wolfe S. Acc. Chem. Res. 5:1972;102.
25. Hay B.P., Rustad J.R. J. Am. Chem. Soc. 116:1994;6316.
26. Feller D., Aprà E., Nichols J.A., Bernholdt D. J. Chem. Phys. 105:1996;1940.
27. Groth P. Acta Chem. Scand. Ser. A. 109:1987;279.
28. R.D. Rogers, M.M. Benning, R.D. Etzenhouser, A.N. Rollins, J. Chem. Soc. Chem. Comm. (1989) 1586.
29. Armagan N. Acta Cryst. B. 33:1977;2281.
30. Rogers R.D. J. Coord. Chem. 16:1988;415.
31. Rogers R.D., Bond A.H., Hipple W.G., Rollins A.N., Henry R.F. Inorg. Chem. 30:1991;2671.
32. E.A. Babaian, M. Huff, F.A. Tibbals, D.C. Hrncir, J. Chem. Soc. Chem. Comm. (1990) 306.
33. Sergienko V.S., Ilyukhin A.B., Luzikova A.V., Porai-Koshits M.A. Koord. Khim. 17:1991;1489.
34. S. Kamitori, K. Hiroitau, T. Higuchi, J. Chem. Soc. Chem. Comm. (1986) 690.
35. Rogers R.D., Rollins A.N., Etzenhouser R.D., Henry R.F. J. Incl. Phen. Mol. Rec. Chem. 8:1990;375.