Quantum-chemical DFT calculations to interpret the effect of lithium butoxide additives on the anionic polymerization of styrene in polar solvents

Polymer

Volumn 43, Issue 22, 2002, Pages 5797-5805

  Yakimansky, Alexander V ^a,b  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b INSTITUTE OF MACROMOLECULAR COMPOUNDS   (Russian Federation)

Author keywords

Alkoxide additive; Anionic polymerization; Styrene

Indexed keywords

ADDITIVES; AGGLOMERATION; ANIONIC POLYMERIZATION; DISSOCIATION; LITHIUM COMPOUNDS; POSITIVE IONS; SOLVENTS;

POLAR SOLVENTS;

STYRENE;

LITHIUM BUTOXIDE; LITHIUM DERIVATIVE; SOLVENT; STYRENE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CONCENTRATION (PARAMETERS); CONDUCTANCE; DISSOCIATION; POLYMERIZATION; QUANTUM MECHANICS; QUANTUM THEORY; SOLVATION;

POLYMERIZATION;

EID: 0037072940     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(02)00437-8     Document Type: Article

References (26)

1. Van Beylen M, Van Lierde P, Zimm BH, Szwarc M. Macromol Rapid Commun 1997;18:113.
2. Verheyden H, Van Lierde P, Szwarc M, Litvinenko G, Van Beylen M. J Polym Sci, Part A: Polym Chem 2002;40:2148-57.
3. Van Lierde P. PhD Thesis. University of Leuven; 1997.
4. Yakimansky AV, Müller AHE, Van Beylen M. Macromolecules 2000;33:5686.
5. Ogle CA, Wang XL, Strickler FH, Gordon III B. Polym Prepr 1992; 33:190.
6. Ogle CA, Wang XL, Carlin CM, Strickler FH, Gordon III B. J Polym Sci, Part A: Polym Chem 1999;37:1157-68.
7. Parr RG, Yang W. Density-functional theory of atoms and molecules. Oxford, England: Oxford University Press; 1989.
8. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C. Chem Phys Lett 1989;162:165.
9. Halaska V, Lochmann L, Lím D. Collect Czech Chem Commun 1968;33:3245.
10. Becke AD. Phys Rev A 1988;38:3098.
11. Perdew JP. Phys Rev B 1986;33:8822.
12. Vahtras O, Almlöf J, Feyereisen MW. Chem Phys Lett 1993;213:514.
13. Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R. Chem Phys Lett 1995;242:652.
14. Eichkorn K, Weigand F, Treutler O, Ahlrichs R. Theor Chem Acc 1997;97:119.
15. Schäfer A, Horn H, Ahlrichs R. J Chem Phys 1992;97:2571.
16. Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R. Chem Phys Lett 1995;240:283.
17. Yakimansky AV, Müller AHE. Macromolecules 1999;32:1731.
18. Chudinov GE, Napolov DV, Basilevsky MV. Chem Phys 1992;160:41.
19. Dewar MJS, Thiel W. J Am Chem Soc 1977;99:4899.
20. Yakimansky AV, Müller AHE. J Am Chem Soc 2001;123:4932-7.
21. Schäfer A, Huber C, Ahlrichs R. J Chem Phys 1994;100:5829.
22. Becke AD. J Chem Phys 1993;98:5648.
23. Lee C, Yang W, Parr RG. Phys Rev B 1988;37:785.
24. Abbotto A, Streitwieser A, Schleyer PvR. J Am Chem Soc 1997;119:11255.
25. Carvajal A, Liu X-Y, Alemany P, Novoa JJ, Alvarez S. Int J Quantum Chem 2002;86:100-5.
26. Szwarc M. Carbanions, living polymers, and electron-transfer processes. New York: Wiley; 1968. p. 415.