An empirical MM2 augmented force field for the cycloimmonium ylides

Journal of Molecular Structure

Volumn 510, Issue 1-3, 1999, Pages 197-205

  Karzazi, Y ^a   Surpateanu, G ^a  

^a UNIVERSITÉ DU LITTORAL CÔTE D OPALE   (France)

Author keywords

Conformational analysis; Cycloammonium ylides; Density functional theory; Force field; Molecular mechanics

Indexed keywords

PYRIDINIUM DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; STRUCTURE ANALYSIS; X RAY DIFFRACTION;

EID: 0033539541     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(99)00079-4     Document Type: Article

References (22)

1. Zugravescu I., Petrovanu M. N-Ylide Chemistry. 1976;McGraw Hill, New York.
2. Padwa A. 1,3-Dipolar Cycloaddition Chemistry. 1984;Wiley Interscience, New York.
3. Karzazi Y., Surpateanu G. Heterocycles. 57:1999;4. in press.
4. Surpateanu G., Decock P., Avarvari N., Scutaru D., Hurduc N. Iran. Polym. J. 5:1996;193.
5. Bugg C., Desiderato R., Sass R.L. J. Am. Chem. Soc. 86:1964;3157.
6. Karzazi Y., Surpateanu G., Lungu N.C., Vergoten G. J. Mol. Struct. 406:1997;45.
7. Allouch A., Pourcin J. Spectrochimica Acta. 49A:(4):1993;571.
8. DMol User Guide, version 2.3.6, Biosym Technologies, San Diego, 1994.
9. Burkertt U., Allinger N.L. Molecular Mechanics. 1982;American Chemical Society, Washington, DC.
10. Allinger N.L. J. Am. Chem. Soc. 99:1977;8127.
11. Allinger N.L., Yuh N.Y. QCPE. 12:1980;395.
12. Karzazi Y., Vergoten G., Surpateanu G. Electron. J. Theor. Chem. 2:1997;1.
13. Clark M., Cramer III R.D., Van Opdenbosch N. J. Comp. Chem. 10:(8):1989;982.
14. SYBYL, Tripos Associates, 1699 South Hanley Road, Suite 303, St. Louis, Missouri 63144, USA.
15. Roothan C.C.J. New developments in molecular orbital theory. Rev. Mod. Phys. 23:1951;69-89.
16. Slater J.C. Statistical exchange-correlation, in the self-consistent field. Adv. Quantum Chem. 6:1972;1-92.
17. Dewar M.J.S. J. Mol. Struct. 100:1983;41.
18. Delley B. J. Chem. Phys. 92:1990;508.
19. CAChe WorkSystem version 3.7, CAChe Scientific Inc., 18700 N. W. Walker Road, Building 92-01, Beaverton, OR 97006.
20. Karzazi Y., Surpateanu G. J. Mol. Struct. 473:1998;79.
21. Karzazi Y., Vergoten G., Surpateanu G. J. Mol. Struct. 471:1998;83.
22. Karzazi Y., Vergoten G., Surpateanu G. J. Mol. Struct. 435:1997;35.