A computational study on the mechanism and the kinetics of urethane formation

Computational and Theoretical Chemistry

Volumn 963, Issue 1, 2011, Pages 168-175

  Çoban, Mustafa ^a   Konuklar, F Aylin S ^a  

^a ISTANBUL TECHNICAL UNIVERSITY   (Turkey)

Author keywords

Aromatic diisocyanate; Dft; Modeling; Urethane formation

Indexed keywords

EID: 80052747248     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2010.10.017     Document Type: Article

References (34)

1. H.R. Kricheldorf, O. Nuyken, G. Swift, Handbook of Polymer Synthesis, Marcel Dekker, USA, 2005.
2. H. Ulrich, The Chemistry and Technology of Isocyanates, Wiley, New York, 2005.
3. A. Eceiza, J. Zabala, J.L. Egiburu, Eur. Polym. J. 35 (1999) 1949.
4. S. Ajithkumar, S.S. Kansara, N.K. Patel, Eur. Polym. J. 34 (1998) 1273.
5. H. Xiao, H.X. Xiao, K.C. Frisch, N. Malwitz, High Perform. Polym. 6 (1994) 235.
6. X.D. Sun, C.S.P. Sung, Macromolecules 29 (1996) 3198.
7. V. Sekkar, S.R. Krishamurthy, S.R. Jain, J. App. Polym. Sci. 66 (1997) 1795.
8. P. Krol, B. Atamanczuk, J. Pielichowski, J. App. Polym. Sci. 46 (1992) 2139.
9. S. Sivakamasundari, R. Ganesan, J. Org. Chem. 49 (1984) 720.
10. P. Cysewski, P. Król, A. Shyichuk, Macromol. Theory Simul. 16 (2007) 541.
11. G. Raspoet, M. Nguyen, T.M. McGarraghy, A.F. Hegarty, J. Org. Chem. 63 (1998) 6878.
12. G. Raspoet, M. Nguyen, T.M. McGarraghy, A.F. Hegarty, J. Org. Chem. 63 (1998) 6867.
13. A.A. Caraculacu, I. Agherghinei, P. Baron, G. Caraculacu, S. Coseri, Eur. Polym. J. 32 (1996) 1235.
14. A.A. Caraculacu, I. Agherghinei, Cr. Prisacariu, V. Cozan, J. Macromol. Sci. Chem. A. 27 (1990) 1547.
15. I. Agherghinei, Cr. Prisacariu, A.A. Caraculacu, Rev. Roumaine Chim. 36 (1991) 1135.
16. A. Barbalata, A.A. Caraculacu, V. Iurea, Eur. Polym. J. 14 (1978) 427.
17. A.A. Caraculacu, S. Coseri, Prog. Polym. Sci. 26 (2001) 799.
18. P. Krol, J. Wojturska, J. Appl. Polym. Sci. 88 (2003) 327.
19. B. Grepinet, F. Pla, P.H. Hobbes, T.H. Monge, P.H. Swaels, J. Appl. Polym. Sci. 81 (2001) 3149
20. G. Sh. Papava, N.A. Maisuradze, Z.L. Zharkua, Acta Polym. 39 (1988) 445.
21. J.J.P. Stewart, J. Comp. Chem. 10 (1989) 209.
22. Spartan '04, Wavefunction Inc. Irvine, CA, 2005.
23. A.D. Becke, Phys. Rev. A. 38 (1988) 3098.
24. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven Jr., K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatssuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision A.1, Gaussian Inc., Pittsburgh, PA, 2003.
26. M. Bertoldo, C. Cappelli, S. Catanorchi, V. Liuzzo, S. Bronco, Macromolecules 38 (2005) 1385.
27. C.A. Tsipis, P.A. Karipidis, J. Phys. Chem. A. 109 (2005) 8560.
28. W. Mei-Ju, F. De-Cai, L. Ruo-Zhuang, Eur. J. Org. Chem. 19 (2004) 4070.
29. Z. Cong, Z. Yanyan, W. Donghui, S. Dongzhen, Z. Wenjing, T. Mingsheng, J. Phys. Chem. A. 114 (2010) 2913.
30. E. Cancès, B. Mennucci, J. Tomasi, J. Chem. Phys. 107 (1997) 3032.
31. V. Barone, M. Cossi, J. Phys. Chem. A. 102 (1998) 1995.
32. F. Eckert, A. Klamt, AIChE J. 48 (2002) 369.
33. A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
34. C.Y. Legault, CYLview, 1.0b, Université de Sherbrooke, 2009 ().