Molecular mechanics and ab initio conformational analysis of 12-membered and 14-membered tetrathia-crown ethers

Journal of Physical Chemistry A

Volumn 105, Issue 50, 2001, Pages 11266-11275

  Bultinck, Patrick ^a   Huyghebaert, Annelies ^a   Van Alsenoy, Christian ^b   Goeminne, Andre ^a  

^a GHENT UNIVERSITY   (Belgium)

^b UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; CONFORMATIONS; MOLECULAR DYNAMICS; QUANTUM THEORY;

MACROCYCLIC LIGANDS;

CROWN ETHERS;

EID: 0035924874     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0122934     Document Type: Article

References (29)

1. Pedersen, C. J. J. Am. Chem. Soc. 1967, 89, 2495.
2. Cooper, S. R., Ed.; Crown Compounds: Toward Future Applications; VCH: New York, 1992.
3. Martell, A. E.; Smith, R. M. Critical Stability Constants; Plenum Press: New York, 1974; Vol. 1-6.
4. Hancock, R. D.; Martell, A. E. Chem. Rev. 1989, 89, 1875.
5. Bultinck, P.; Goeminne, A.; Van de Vondel, D. J. Mol. Struct. (THEOCHEM) 1999, 467, 211.
6. Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J. Phys. Chem. A 2001, 105, 9203.
7. Bultinck, P.; Van Alsenoy, C.; Goeminne, A.; Van de Vondel, D. J. Phys. Chem. A 2000, 104, 11801.
8. Bultinck, P. Ab initio study of complexes between alkaline (-earth) metal ions and C2 and C3 bidentate ligands and macrocycles. Ph.D. Thesis (unpublished), Ghent University, Gent, Belgium, 1999.
9. Hill, S. E.; Feller, D. J. Phys. Chem. A 2000, 104, 652.
10. Allinger, N. L.; Yuh, Y. H.; Lu, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
11. MM3, versions 1994, 1996; obtained from QCPE.
12. Saunders, M. J. Am. Chem. Soc. 1987, 109, 3150.
13. Hay, B. P.; Rustad, J. R.; Zipperer, J. P.; Wester, D. W. J. Mol. Struct. (THEOCHEM) 1995, 337, 39.
14. 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. 1993, 14, 1347.
15. Van Alsenoy, C.; Peeters, A. J. Mol. Struct. (THEOCHEM) 1993, 286, 19.
16. Harrisson, R. J. TCGMSG message passing toolkit; Battelle Pacific Northwest Laboratory.
17. Beguelin, A. L.; Dongarra, J. J.; Geist, G. A.; Jiang, W. C.; Manchek, R. J.; Moore, B. K.; Sunderam, V. S. PVM, version 3.3: Parallel Virtual Machine System; Oak Ridge National Laboratory: Oak Ridge, TN.
18. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1994.
19. 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, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision C.1; Gaussian, Inc.: Pittsburgh, PA, 1995.
20. Almlöf, J.; Faegri, K.; Korsell, K. J. Comput. Chem. 1982, 3, 385.
21. Van Alsenoy, C. J. Comput. Chem. 1988, 9, 620.
22. Bultinck, P.; Goeminne, A.; Van de Vondel, D. J. Mol. Struct. (THEOCHEM) 1995, 334, 101.
23. Bultinck, P.; Goeminne, A.; Van de Vondel, D. J. Mol. Struct. (THEOCHEM) 1996, 360, 119.
24. Bultinck, P.; Goeminne, A.; Van de Vondel, D. J. Mol. Struct. (THEOCHEM) 1995, 357, 19.
25. Glendening, E. D.; Feller, D.; Thompson, M. A. J. Am. Chem. Soc. 1994, 116, 10657.
26. Allen, F. H.; Bellard, S. A.; Brice, M. D.; Cartwright, B. A.; Doubleday, A.; Higgs, H.; Hummelink, T.; Hummelink-Peters, B. G.; Kennard, O.; Motherwell, W. D. S.; Rodgers, J. R.; Watson, D. G. Acta Crystallogr. 1979, B35, 2331. The authors wish to thank the CAOS/CAMM department of the University of Nijmegen for providing access to these database.
27. Raithby, P. R.; Shield, G. P.; Allen, F. H. Acta Crystallogr. 1997, B53, 241.
28. Wolf, R. E., Jr.; Hartman, J. A. R.; Storey, J. M. E.; Foxman, B. M.; Cooper, S. R. J. Am. Chem. Soc. 1987, 107, 4328.
29. Ma, B.; Lii, J.-H.; Schaefer, H. F., III; Allinger, N. L. J. Phys. Chem. 1996, 100, 8763.