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Volumn 105, Issue 13, 2001, Pages 3008-3015

Density functional study of reactions of phenoxides with polycarbonate

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHEMICAL REACTIONS; HYDROGEN BONDS; PHENOLS; PROBABILITY DENSITY FUNCTION; SIMULATED ANNEALING;

EID: 0035810514     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003637d     Document Type: Article
Times cited : (15)

References (37)
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    • 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
  • 18
    • 85037315687 scopus 로고    scopus 로고
    • 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).
  • 21
    • 85037317045 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • -4, with average values an order of magnitude less
    • -4, with average values an order of magnitude less.
  • 23
    • 84986468608 scopus 로고
    • 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
  • 26
    • 85037302973 scopus 로고    scopus 로고
    • note
    • NaOH = 135°) is less than 0.4 kcal/mol lower than the linear form.
  • 29
    • 85037323404 scopus 로고    scopus 로고
    • 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.
  • 32
    • 0031639788 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • [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
  • 35
    • 0000915841 scopus 로고
    • 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
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    • AH energies are estimated upon full relaxation of each isolated molecular species.
    • AH energies are estimated upon full relaxation of each isolated molecular species.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.