Molecular modeling studies of poly lactic acid initiation mechanisms

Journal of Molecular Modeling

Volumn 14, Issue 5, 2008, Pages 367-374

  Khanna, Ashok ^a   Sudha, Yamini S ^a   Pillai, Sandeep ^b   Rath, Swagat S ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b Larsen and Turbo Ltd   (India)

Author keywords

Anionic cationic ring opening polymerization; Density functional theory; Poly(lactic acid); Poly condensation

Indexed keywords

ALUMINUM ISOPROPOXIDE; ALUMINUM OXIDE; HEXANOIC ACID; HYDROGEN SULFIDE; LACTIC ACID; METHANOL; POLYLACTIC ACID; POTASSIUM; POTASSIUM METHOXIDE; TIN 2 ETHYLHEXANOATE; TRIFLUOROMETHANESULFONIC ACID; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENTHALPY; ENTROPY; FREQUENCY ANALYSIS; GEOMETRY; KERNEL METHOD; KINETICS; MOLECULAR MODEL; PARTITION COEFFICIENT; POLYMERIZATION; PRIORITY JOURNAL; RING OPENING POLYMERIZATION; STRUCTURE ANALYSIS;

KINETICS; LACTIC ACID; MODELS, MOLECULAR; POLYMERS; QUANTUM THEORY; THERMODYNAMICS;

EID: 41549101464     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0278-z     Document Type: Article

References (54)

1. Eling B, Gogolewski S, Pennings AJ (1982) Polymer 23:1587-1593
2. Schmack G, Tandler B, Vogel R, Beyreuther R, Jacobsen S, Fritz H-G (1999) J Appl Polym Sci 73:2785-2797
3. Mooney DJ, Sano K, Kaufmann MP, Majahod K, Schloo B, Vacanti JP (1997) J Biomed Mater Res 37:413-420
4. Satyanarayana D, Chatterji PR (1993) Macromol Chem Phys C33:349-368
5. Griffith GL (2000) Polym Biomat Acta Mater 48:263-277
6. Gupta B, Revagade N, Hilborn J (2000) Prog Polym Sci 32:455-482
7. Singh S, Webster DC, Singh J (2007) Int J Pharm 341:68-77
8. Ikada Y, Tsuji H (2000) Macromol Rapid Commun 21:117-132
9. Chen S, Singh J (2005) Pharm Dev Technol 10:319-325
10. Lin PL, Fang HW, Tseng T, Lee WH (2007) Mater Lett 61:3009-3013
11. Stolt M, Sodergard A (2002) Prog in Polym Sci 27:1123-1163
12. Kulkarni RK, Pani KC, Neuman C, Leonard F (1966) Arch of Surg 93:839-843
13. Garlotta D (2001) J Polym Env 9(3):63-84
14. Mehta R, Kumar V, Bhunia H, Upadhyay SN (2005) J of Macro Sci 45:325-349
15. Kricheldorf HR, Serra A (1985) Polym Bull 14:497-502
16. Kricheldorf HR, Sumbel M (1989) Euro Poly J 25:585-591
17. Kohn FE, Van Den Berg JWA, Van de Ridder G, Feijen J (1984) J of App Poly Sci 29:4265-4277
18. Lille E, Rolf CS (1975) Makromoekulare Chemie 176(6):1901-1906
19. Dubios P, Jacobs C, Jerome R, Teyssie P (1991) Macromolecules 24:2266-2270
20. Kricheldorf HR, Dunsing R (1986) Makromoleculare Chemie 187:1611-1625
21. Jedlinski Z, Walach W, Kurcok P, Adamus G (1991) Makromoleculare Chemie 192:2051-2057
22. Leach AR (1996) Molecular Modelling: Principles and Applications. Pearson Education Limited
23. Clark T (1985) A Handbook of Computational Chemistry. John Wiley and Sons, New York
24. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02. Gaussian Inc, Wallingford
25. Dunning T (1970) J Chem Phys 53(7):2823-2833
26. Dunning Jr TH (1971) J Chem Phys 55(2):716-723
27. McLean AD, Chandler GS (1980) J Chem Phys 72(10):5639-5648
28. Krishnan R, Binkley RS, Seeger R, Pople JA (1980) J Chem Phys 72(1):650
29. Stevens PJ, Devlin FJ, Chablowski CF, Frisch MJ (1994) J Phys Chem 98(45):1623-11627
30. Becke AD (1998) Phys Rev A 38:3098
31. Lee C, Yang W, Parr RG (1980) Phys Rev B 37:785
32. Colle R, Salvetti O (1975) Theor Chim Acta 37:329
33. Colle R, Salvetti O (1979) Theor Chim Acta 53(1):55-63
34. Eguiburu JL, Fernandez-Berridi MJ, Cossio FP, SanRoman J (1999) Macromolecules 32(25):8252-8258
35. Yoshida T, Koga N, Morokuma K (1996) Organometallics 15(2):766-767
36. Lohrenz JCW, Woo TK, Ziegler T (1995) J Am Chem Soc 117(51):12793-12800
37. Musaev DG, Froese RDJ, Svensson M, Morokuma K (1997) J Am Chem Soc 119(2):367-374
38. Ryner M, Stritsberg K, Albertson A, Schenck HV, Svensson M (2001) Macromolecules 34(12):3877-3881
39. Musaev DG, Morokuma K (1996) J Phys Chem 100(16):6509-6517
40. Erikson LA, Pettersson LGM, Siegbahn PEM, Wahlgren U (1995) J Chem Phys 102(2):872-878
41. Ricca BCW (1994) J Phys Chem 98(49):2899-2903
42. Heinemann HRH, Wesendrup R, Koch W, Schwarz VH (1995) J Am Chem Soc 117(1):495-500
43. Hertwig RH, Hrusak J, Schroder D, Koch W, Schwarz H (1995) Chem Phys Lett 236(1,2):194-200
44. Schroder D, Hrusak J, Hertwig RH, Koch W, Schwerdtfeger P, Schwarz H (1995) Organometallics 14(1):312-316
45. Fiedler SD, Shaik S, Schwarz H (1994) J Am Chem Soc 116(23):10734-10741
46. Fan L, Ziegler T (1991) J Chem Phys 95(10):7401-7408
47. Berces A, Ziegler T, Fan L (1994) J Phys Chem 98(6):1584-1595
48. Lyne PD, Mingos DMP, Ziegler T, Downs AJ (1993) Inorg Chem 32(22):4785-4796
49. Li J, Schreckenbach G, Ziegler T (1995) J Am Chem Soc 117(1):486-494
50. Dunning TH (1970) J Chem Phys 53:2823
51. McLean AD, Chandler GS (1980) J Chem Phys 72:5639
52. Wiltzke DR, Narayan R, Kolstad JJ (1997) Macromolecules 30(23):7075-7085
53. Wang Q, Zhang J (1994) Yingyong Huaxue 11(1):76-79
54. Hiltunen K, Seppala JV, Harkonen M (1997) Macromolecules 30:373-379