Polysiloxanes: Ab initio force field and structural, conformational and thermophysical properties

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 53, Issue 8, 1997, Pages 1301-1323

  Sun, Huai ^a   Rigby, David ^a  

^a ACCELRYS INC   (United States)

Author keywords

Force fields; Polysiloxanes; Thermophysical properties

Indexed keywords

EID: 15344349617     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(97)00013-9     Document Type: Article

References (68)

1. R.C. Lord, D.W. Robinson, W.C. Schumb, J. Am. Chem. Soc., 78 (1957) 1327.
2. J.R. Aronson, R.C. Lord, D.W. Robinson, J. Chem. Phys., 33 (1960) 1004.
3. A. Almenningen, O. Bastiansen, V. Ewing, K. Hedberg, M. Tratteberg, Acta. Chem. Scan., 17 (1963) 2455.
4. J.R. Durig, M.J. Flanagan, V.F. Kalasinsky, J. Chem. Phys., 66 (1977) 2775.
5. J. Koput, A. Wierzbicki, J. Mol. Spectry., 99 (1983) 116.
6. M.J. Barrow, E.A.V. Ebsworth, M.M. Herding, Acta Cryst., B35 (1979) 2093; R. Verma, A.G. MacDiarmid, J.G. Miller, Inorg. Chem. 3 (1964) 1755.
7. M.J. Barrow, E.A.V. Ebsworth, M.M. Herding, Acta Cryst., B35 (1979) 2093; R. Verma, A.G. MacDiarmid, J.G. Miller, Inorg. Chem. 3 (1964) 1755.
8. S. Grigoras, T.H. Lane, J. Comp. Chem., 8 (1987) 84.
9. J. Koput, Chem. Phys., 148 (1990) 229.
10. J.B. Nicholas, R.E. Winans, R.J. Harrison, L.E. Iton, L.A. Curtiss, A.J. Hopfinger, J. Phys. Chem., 96 (1992) 7958.
11. M.R. Bar, J. Sauer, J. Chem. Phys. Lett., 226 (1994) 405.
12. G.I. Csonka, M. Erdosy, J. Reffy, J. Comput. Chem., 15 (1994) 925.
13. G.I. Csonka, M. Erdosy, J. Reffy, Chem. Phys. Lett., 229 (1994) 191.
14. (a) J. Koput, J. Mol. Spectrosc., 160 (1993) 143; (b) J. Koput, J. Phys. Chem., 99 (1995) 15874.
15. (a) J. Koput, J. Mol. Spectrosc., 160 (1993) 143; (b) J. Koput, J. Phys. Chem., 99 (1995) 15874.
16. B.T. Luke, J. Phys. Chem., 97 (1993) 7505.
17. J.A. Darsey, Macromolecules, 23 (1990) 5274.
18. (a) J. Hill, J. Sauer, J. Phys. Chem., 98 (1994) 1238; (b) J. Hill, J. Sauer, J. Phys. Chem., 99 (1995) 9536.
19. (a) J. Hill, J. Sauer, J. Phys. Chem., 98 (1994) 1238; (b) J. Hill, J. Sauer, J. Phys. Chem., 99 (1995) 9536.
20. K. Schroder, J. Sauer, J. Phys. Chem., 100 (1996) 11043.
21. J.B. Nicholas, A.J. Hopfinger, F.R. Trouw, L.E. Iton, J. Am. Chem. Soc., 113 (1991) 4792.
22. V.A. Ermoshin, K.S. Smirnov, D. Bougeard, Chem. Phys., 202 (1996) 53.
23. S. Grigoras, T.H. Lane, J. Comp. Chem., 9 (1988) 25.
24. P.J. Flory, V. Crescenzi, J.E. Mark, J. Am. Chem. Soc., 86 (1964) 146.
25. (a) I. Bahar, I. Zuniga, R. Dodge, W.L. Mattice, Macromolecules, 24 (1991) 2986; (b) I. Bahar, I. Zuniga, R. Dodge, Macromolecules, 24 (1991) 2993; N. Neuburger, I. Bahar, W.L. Mattice, Macromolecules, 25 (1992) 2447; I. Bahar, N. Beuburger, W.L. Mattice, Macromolecules, 25 (1992) 4619.
26. (a) I. Bahar, I. Zuniga, R. Dodge, W.L. Mattice, Macromolecules, 24 (1991) 2986; (b) I. Bahar, I. Zuniga, R. Dodge, Macromolecules, 24 (1991) 2993; N. Neuburger, I. Bahar, W.L. Mattice, Macromolecules, 25 (1992) 2447; I. Bahar, N. Beuburger, W.L. Mattice, Macromolecules, 25 (1992) 4619.
27. (a) I. Bahar, I. Zuniga, R. Dodge, W.L. Mattice, Macromolecules, 24 (1991) 2986; (b) I. Bahar, I. Zuniga, R. Dodge, Macromolecules, 24 (1991) 2993; N. Neuburger, I. Bahar, W.L. Mattice, Macromolecules, 25 (1992) 2447; I. Bahar, N. Beuburger, W.L. Mattice, Macromolecules, 25 (1992) 4619.
28. (a) I. Bahar, I. Zuniga, R. Dodge, W.L. Mattice, Macromolecules, 24 (1991) 2986; (b) I. Bahar, I. Zuniga, R. Dodge, Macromolecules, 24 (1991) 2993; N. Neuburger, I. Bahar, W.L. Mattice, Macromolecules, 25 (1992) 2447; I. Bahar, N. Beuburger, W.L. Mattice, Macromolecules, 25 (1992) 4619.
29. (a) N. Allinger, in K.B. Lipkowtiz and D.B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, New York, 1992. (b) N.L. Allinger, K.S. Chen, J.H. Lii, J. Comput. Chem., 17 (1996) 642.
30. (a) N. Allinger, in K.B. Lipkowtiz and D.B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, New York, 1992. (b) N.L. Allinger, K.S. Chen, J.H. Lii, J. Comput. Chem., 17 (1996) 642.
31. AMBER 4.0, W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman, J. Am. Chem. Soc., 118 (1996) 2309.
32. CHARM, L. Nilsson, M. Karplus, J. Comp. Chem., 7 (1990) 591.
33. U. Dinur, A.T. Hagler, in K.B. Lipkowitz and D.B. Boyd (eds.), Reviews in Computational Chemistry, Vol. 2, VCH, New York, 1992.
34. (a) S. Lifson, A.T. Hagler, P. Dauber, J. Am. Chem. Soc., 101 (1979) 5111; (b) S. Lifson, A.T. Hagler, P. Dauber, J. Am. Chem. Soc., 101 (1979) 5122.
35. (a) S. Lifson, A.T. Hagler, P. Dauber, J. Am. Chem. Soc., 101 (1979) 5111; (b) S. Lifson, A.T. Hagler, P. Dauber, J. Am. Chem. Soc., 101 (1979) 5122.
36. (a) H. Sun, S.J. Mumby, J.R. Maple, A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978; (b) H. Sun, J. Comp. Chem., 15 (1994) 752; H. Sun, Macromolecules, 28 (1995) 701.
37. (a) H. Sun, S.J. Mumby, J.R. Maple, A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978; (b) H. Sun, J. Comp. Chem., 15 (1994) 752; H. Sun, Macromolecules, 28 (1995) 701.
38. (a) H. Sun, S.J. Mumby, J.R. Maple, A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978; (b) H. Sun, J. Comp. Chem., 15 (1994) 752; H. Sun, Macromolecules, 28 (1995) 701.
39. (a) J.A. Maple, M.J. Hwang, T.P. Stockfisch, U. Dinur, M. Waldman, C.S. Ewig, A.T. Hagler, J. Comput. Chem., 15 (1994) 162; (b) M.J. Hwang, T.P. Stockfisch, A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978.
40. (a) J.A. Maple, M.J. Hwang, T.P. Stockfisch, U. Dinur, M. Waldman, C.S. Ewig, A.T. Hagler, J. Comput. Chem., 15 (1994) 162; (b) M.J. Hwang, T.P. Stockfisch, A.T. Hagler, J. Am. Chem. Soc., 116 (1994) 2978.
41. A.J. Pertsin, A.I. Kitaigorodsky, in M. Cardona (ed.), The Atom-Atom Potential Method - Applications to Organic Molecular Solids, Springer Series in Chemical Physics, Vol. 43, Springer-Verlag, Berlin, 1987.
42. (a) W.L. Jorgensen, H.D. Madura, C.J. Swenson, J. Am. Chem. Soc., 106 (1984) 6638; (b) W.L. Jorgensen, J. Phys. Chem., 90 (1986) 1276; W.L. Jorgensen, J. Tirado-Rives, J. Am. Chem. Soc., 110 (1988) 1657; W.L. Jorgensen, J. Phys. Chem., 90 (1986) 6379.
43. (a) W.L. Jorgensen, H.D. Madura, C.J. Swenson, J. Am. Chem. Soc., 106 (1984) 6638; (b) W.L. Jorgensen, J. Phys. Chem., 90 (1986) 1276; W.L. Jorgensen, J. Tirado-Rives, J. Am. Chem. Soc., 110 (1988) 1657; W.L. Jorgensen, J. Phys. Chem., 90 (1986) 6379.
44. (a) W.L. Jorgensen, H.D. Madura, C.J. Swenson, J. Am. Chem. Soc., 106 (1984) 6638; (b) W.L. Jorgensen, J. Phys. Chem., 90 (1986) 1276; W.L. Jorgensen, J. Tirado-Rives, J. Am. Chem. Soc., 110 (1988) 1657; W.L. Jorgensen, J. Phys. Chem., 90 (1986) 6379.
45. (a) W.L. Jorgensen, H.D. Madura, C.J. Swenson, J. Am. Chem. Soc., 106 (1984) 6638; (b) W.L. Jorgensen, J. Phys. Chem., 90 (1986) 1276; W.L. Jorgensen, J. Tirado-Rives, J. Am. Chem. Soc., 110 (1988) 1657; W.L. Jorgensen, J. Phys. Chem., 90 (1986) 6379.
46. A.M. Widmann, M. Laso, U.W. Suter, J. Chem. Phys., 102 (1995) 5761.
47. D.E. Williams, J.M. Yan, in Advances in Atomic and Molecular Physics, Vol. 23, 1988, 87. Academic Press, New York.
48. D. Rigby, submitted.
49. T.A. Andrea, W.C. Swope, H.C. Andersen, J. Chem. Phys., 79 (1983) 4576.
50. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. DiNola, J.R. Haak, J. Chem. Phys., 81 (1984) 3684.
51. L. Verlet, Phys. Rev., 159 (1967) 98.
52. H. Sun, submitted.
53. TURBOMOLE, PROBE, DISCOVER are programs licensed by MSI, 1996, San Diego.
54. Gmelin Handbook of Inorganics, Silicon, P233, 1982 and references cited therein.
55. L.G. Ward, A.G. MacDiarmid, J. Am. Chem. Soc., 82 (1960) 2151.
56. D.W. Scott, J.F. Messerly, S.S. Todd, G.B. Guthrie, I.A. Hossenlopp, R.T. Moore, A. Osborne, W.T. Berg, J.P. McCullough, J. Phys. Chem., 65 (1961) 1320.
57. M.S. Beevers, S.J. Mumby, S.J. Clarson, J.A. Semlyen, Polymer, 24 (1983) 1565.
58. O.L. Flaningam, J. Chem. Eng. Data, 31 (1986) 266.
59. S.J. Clarson, PhD. Thesis, University of York, 1985.
60. P. Zoller and D.J. Walsh, Standard Pressure-Volume-Temperature Data for Polymers, Technomic, Lancaster, PA, 1995.
61. Polymer User Guide v. 6.0 - Amorphous Cell, Ch. 3, Biosym Technologies, 1994.
62. J.S. Rowlinson and F.L. Swinton, Liquids and Liquid Mixtures, 3rd edn., Butterworths, 1982, Ch. 2.
63. D.J.T. Taylor, D. Rigby, Abstracts of 14th IUPAC Conference on Chemical Thermodynamics, Osaka, Japan, 1996, p. 348.
64. A.F.M. Barton, Handbook of Solubility Parameters and Other Cohesion Parameters, CRC Press, Boca Raton, FL, 1991, Ch. 6.
65. R.M. Lees, J.G. Baker, J. Chem. Phys., 48 (1968) 5299.
66. J.E. Mark and P.J. Flory, J. Am. Chem. Soc., 54 (1964) 138.
67. D. Rigby and R.J. Roe, Macromolecules, 22 (1989) 2259; P.J. Flory, Statistical Mechanics of Chain Molecules, Wiley-Interscience, 1969, Hanser Press, 1988.
68. D. Rigby and R.J. Roe, Macromolecules, 22 (1989) 2259; P.J. Flory, Statistical Mechanics of Chain Molecules, Wiley-Interscience, 1969, Hanser Press, 1988.