-
1
-
-
0001145051
-
-
and references therein
-
See, for example, Kunert, M.; Dinjus, E.; Nauck, M.; Sieler, J. Chem. Ber./Rec. 1997, 130, 1461, and references therein.
-
(1997)
Chem. Ber./Rec.
, vol.130
, pp. 1461
-
-
Kunert, M.1
Dinjus, E.2
Nauck, M.3
Sieler, J.4
-
2
-
-
2142749291
-
-
Brunelle, D. J., Ed.; Hanser: Munchen, Germany
-
Bmnelle, D. J. In Ring-Opening Polymerization: Mechanisms, Catalysis, Structure, Utility; Brunelle, D. J., Ed.; Hanser: Munchen, Germany, 1993; pp 1 and 309.
-
(1993)
Ring-Opening Polymerization: Mechanisms, Catalysis, Structure, Utility
-
-
Bmnelle, D.J.1
-
3
-
-
0001216630
-
-
Ballone, P.; Montanari, B.; Jones, R. O. J. Phys. Chem. A 2000, 104, 2793.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 2793
-
-
Ballone, P.1
Montanari, B.2
Jones, R.O.3
-
4
-
-
0026240760
-
-
See, for example, Hutnik, M.; Argon, A. S.; Suter, U. W. Macromolecules 1991, 24, 5970;
-
(1991)
Macromolecules
, vol.24
, pp. 5970
-
-
Hutnik, M.1
Argon, A.S.2
Suter, U.W.3
-
5
-
-
0001104327
-
-
Tomaselli, M.; Robyr, P.; Meier, B. H.; Grob-Pisano, C.; Ernst, R. R.; Suter, U. W. Macromolecules 1996,89,1663;
-
(1996)
Macromolecules
, vol.89
, pp. 1663
-
-
Tomaselli, M.1
Robyr, P.2
Meier, B.H.3
Grob-Pisano, C.4
Ernst, R.R.5
Suter, U.W.6
-
6
-
-
0032485670
-
-
and references therein
-
Goetz, J. M.; Wu, J.; Yee, A. F.; Schaefer, J. Macromolecules 1998, 31, 3016, and references therein.
-
(1998)
Macromolecules
, vol.31
, pp. 3016
-
-
Goetz, J.M.1
Wu, J.2
Yee, A.F.3
Schaefer, J.4
-
10
-
-
33645865157
-
-
Phys. Chem. B 1998, 702, 5413.
-
(1998)
Phys. Chem. B
, vol.702
, pp. 5413
-
-
-
11
-
-
0000622003
-
-
Brunelle, D. J.; Boden, E. P.; Shannon, T. G. J. Am. Chem. Soc. 1990, 772, 2399.
-
(1990)
J. Am. Chem. Soc.
, vol.772
, pp. 2399
-
-
Brunelle, D.J.1
Boden, E.P.2
Shannon, T.G.3
-
13
-
-
0003628235
-
-
NATO ASI Series, Series B, Physics; Gross, E. K. U., Dreizier, R. M., Eds.; Plenum: New York
-
Density Functional Theory, NATO ASI Series, Series B, Physics; Vol. 337; Gross, E. K. U., Dreizier, R. M., Eds.; Plenum: New York, 1995.
-
(1995)
Density Functional Theory
, vol.337
-
-
-
15
-
-
0031142690
-
-
Borrmann, A.; Montanari, B.; Jones, R. O. J. Chem. Phys. 1997, 700, 8545.
-
(1997)
J. Chem. Phys.
, vol.700
, pp. 8545
-
-
Borrmann, A.1
Montanari, B.2
Jones, R.O.3
-
18
-
-
85037315687
-
-
The orthorhombic cell chosen for the reaction of the phenoxides with the cyclic tetramer of BPA-PC (ref 3) had lattice constants 58.6,41.0 and 26.5 A. The largest unit cell in the present calculations was for the reaction described in section IV B 2 (lattice constants 47.0,41.58, and 41.58 A)
-
The orthorhombic cell chosen for the reaction of the phenoxides with the cyclic tetramer of BPA-PC (ref 3) had lattice constants 58.6,41.0, and 26.5 A. The largest unit cell in the present calculations was for the reaction described in section IV B 2 (lattice constants 47.0,41.58, and 41.58 A).
-
-
-
-
19
-
-
0000092150
-
-
and references therein
-
Montanari, B.; Ballone, P.; Jones, R. O. J. Cliem. Phys. 1998,108, 6947, and references therein.
-
(1998)
J. Cliem. Phys.
, vol.108
, pp. 6947
-
-
Montanari, B.1
Ballone, P.2
Jones, R.O.3
-
20
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
21
-
-
85037317045
-
-
CPMD program version 3.0: J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Research, 1990-1999
-
CPMD program version 3.0: J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Research, 1990-1999.
-
-
-
-
22
-
-
85037302655
-
-
-4, with average values an order of magnitude less
-
-4, with average values an order of magnitude less.
-
-
-
-
23
-
-
84986468608
-
-
Atomic charges are determined by fitting the calculated electrostatic potential
-
Atomic charges are determined by fitting the calculated electrostatic potential. See, for example, Singh, U. C.; Kollman, P. A. J. Cornptit. Chem. 1984,5, 129;
-
(1984)
J. Cornptit. Chem.
, vol.5
, pp. 129
-
-
Singh, U.C.1
Kollman, P.A.2
-
24
-
-
84986492477
-
-
Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Compnt. Chem. 1990, 11, 431.
-
(1990)
J. Compnt. Chem.
, vol.11
, pp. 431
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
25
-
-
0032677270
-
-
Montanari, B.; Ballone, P.; Jones, R. O. Macromolecules 1999, 32, 3396.
-
(1999)
Macromolecules
, vol.32
, pp. 3396
-
-
Montanari, B.1
Ballone, P.2
Jones, R.O.3
-
26
-
-
85037302973
-
-
note
-
NaOH = 135°) is less than 0.4 kcal/mol lower than the linear form.
-
-
-
-
27
-
-
0001142706
-
-
Adamo, C.; Subra, R.; Di Matteo, A.; Barone, V. J. J. Chem. Phys. 1998, 109, 10244.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 10244
-
-
Adamo, C.1
Subra, R.2
Di Matteo, A.3
Barone, V.J.4
-
29
-
-
85037323404
-
-
note
-
4OPh. In both schemes, however, most of the positive charge is distributed among the three C atoms forming the base of the trigonal pyramid.
-
-
-
-
30
-
-
0032480737
-
-
Montanari, B.; Ballone, P.; Jones, R. O. Macromolecules 1998, 31, 7784.
-
(1998)
Macromolecules
, vol.31
, pp. 7784
-
-
Montanari, B.1
Ballone, P.2
Jones, R.O.3
-
31
-
-
0001658015
-
-
Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2978.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 2978
-
-
Sun, H.1
Mumby, S.J.2
Maple, J.R.3
Hagler, A.T.4
-
32
-
-
0031639788
-
-
HartreeFock calculations with a 6-31G** basis. We use the notation of this author for the two conformers
-
Bendler, J. T. Comput. Theor. Polym. Sei. 1998, 8, 83 (HartreeFock calculations with a 6-31G** basis). We use the notation of this author for the two conformers.
-
(1998)
Comput. Theor. Polym. Sei.
, vol.8
, pp. 83
-
-
Bendler, J.T.1
-
33
-
-
0000011125
-
-
[Hartree-Fock and hybrid DF calculations (B3LYP functional) with a 6-31 IG** basis]
-
Meyer, H.; Hahn, O.; Miiller-Plathe, F. J. Phys. Chem. B 1999, 103,10591 [Hartree-Fock and hybrid DF calculations (B3LYP functional) with a 6-31 IG** basis].
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 10591
-
-
Meyer, H.1
Hahn, O.2
Miiller-Plathe, F.3
-
34
-
-
0000719162
-
-
King, J. A., Jr.; Bryant, G. L., Jr. Acta Crystallogr. 1993, C49, 550.
-
(1993)
Acta Crystallogr.
, vol.49
, pp. 550
-
-
King Jr., J.A.1
Bryant Jr., G.L.2
-
35
-
-
0000915841
-
-
For the dihedral angle we use the convention of W. Klyne and V. Prelog, Experiemia 1960, 16, 521..
-
(1960)
Experiemia
, vol.16
, pp. 521
-
-
Klyne, W.1
Prelog, V.2
-
36
-
-
85037304870
-
-
AH energies are estimated upon full relaxation of each isolated molecular species.
-
AH energies are estimated upon full relaxation of each isolated molecular species.
-
-
-
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