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Volumn 32, Issue 10, 1999, Pages 3396-3404

Density functional study of polycarbonate. 2. Crystalline analogs, cyclic oligomers, and their fragments

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; FREQUENCIES; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; OLIGOMERS; PROBABILITY DENSITY FUNCTION; RING OPENING POLYMERIZATION; VIBRATIONS (MECHANICAL); X RAY DIFFRACTION;

EID: 0032677270     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma981649f     Document Type: Article
Times cited : (23)

References (42)
  • 9
    • 51149210200 scopus 로고
    • See, for example, Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689; Density Functional Theory; Gross, E. K. U., Dreizler, R. M., Eds.; NATO ASI Series, Series B, Physics, No. 337; Plenum: New York, 1995.
    • (1989) Rev. Mod. Phys. , vol.61 , pp. 689
    • Jones, R.O.1    Gunnarsson, O.2
  • 10
    • 51149210200 scopus 로고
    • Density functional theory
    • Plenum: New York
    • See, for example, Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689; Density Functional Theory; Gross, E. K. U., Dreizler, R. M., Eds.; NATO ASI Series, Series B, Physics, No. 337; Plenum: New York, 1995.
    • (1995) NATO ASI Series, Series B, Physics , Issue.337
    • Gross, E.K.U.1    Dreizler, R.M.2
  • 19
    • 0344817953 scopus 로고    scopus 로고
    • note
    • The molecule is oriented to maximize the smallest distance between periodic replicas. Computations with a cubic unit cell of 40 au show that the calculated structures are independent of the spatial periodicity in the computation.
  • 20
    • 0003925486 scopus 로고
    • Max-Planck-Institut für Festkörperforschung and IBM Research
    • Hutter, J., et al. CPMD program version 3.0, Max-Planck-Institut für Festkörperforschung and IBM Research 1990-1998.
    • (1990) CPMD Program Version 3.0
    • Hutter, J.1
  • 21
    • 0030873855 scopus 로고    scopus 로고
    • Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. for a discussion of electrostatic charges derived from quantum chemistry computations
    • See, for instance, Hawkins et al. (Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Chim. Phys. (Paris) 1997, 94, 1448-1481) for a discussion of electrostatic charges derived from quantum chemistry computations.
    • (1997) J. Chim. Phys. (Paris) , vol.94 , pp. 1448-1481
    • Hawkins1
  • 28
    • 0141496522 scopus 로고    scopus 로고
    • Kroschwitz, J. I., Howe-Grant, M., Eds.; Wiley-Interscience; New York
    • Brunelle, D. J. In Kirk-Othmer Encyclopedia of Chemical Technology, 4th ed.; Kroschwitz, J. I., Howe-Grant, M., Eds.; Wiley-Interscience; New York, 1996; Vol. 19, pp 584-608.
    • (1996) Kirk-Othmer Encyclopedia of Chemical Technology, 4th Ed. , vol.19 , pp. 584-608
    • Brunelle, D.J.1
  • 32
    • 4243553426 scopus 로고
    • BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 33
    • 0345491105 scopus 로고
    • LYP
    • BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 34
    • 34250817103 scopus 로고
    • correlation functional of LYP
    • BLYP: exchange functional of Becke, A. D. Phys. Rev. A 1988, 38, 3098; correlation functional of Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785 (LYP). B3LYP: exchange approximation of Becke, A. D. J. Chem. Phys. 1993, 98, 1372; correlation functional of LYP.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 35
    • 0344386291 scopus 로고    scopus 로고
    • See ref 21, p 363
    • See ref 21, p 363.
  • 39
    • 0000189651 scopus 로고
    • The basis set was a double-ζ Gaussian basis with polarization functions
    • The DF calculations used an energy functional incorporating a component of the exact exchange energy. See: Becke, A. D. J. Chem. Phys., 1993, 98, 5648. The basis set was a double-ζ Gaussian basis with polarization functions.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 40
    • 0344386290 scopus 로고    scopus 로고
    • note
    • The distances refer to the trans-trans isomer. The cis-trans isomer displays a very similar asymmetry, as can be seen in Table 7.
  • 41
    • 0344817952 scopus 로고    scopus 로고
    • note
    • In ref 12 we attributed this asymmetry to the O19-H distance, but it is also observed in the phenol molecule.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.