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Volumn 9, Issue 1, 1997, Pages 28-35

Electronic Structure Analysis of the Nonlinear Optical Materials 4-Nitropyridine N-Oxide (NPO) and 3-Methyl-4-nitropyridine N-Oxide (POM)

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Indexed keywords


EID: 0003078101     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm960433u     Document Type: Article
Times cited : (10)

References (75)
  • 13
    • 0001240974 scopus 로고
    • For a study of the UV spectrum of the pyridine N-oxide and the changes of the molecular dipole moment associated with excitation, see: Seibold, K.; Wagniere, G.; Labhart, H. Helv. Chim. Acta 1969, 52, 789.
    • (1969) Helv. Chim. Acta , vol.52 , pp. 789
    • Seibold, K.1    Wagniere, G.2    Labhart, H.3
  • 20
    • 85088544847 scopus 로고    scopus 로고
    • note
    • expt = 0.75μCNDO.
  • 21
    • 0347201686 scopus 로고    scopus 로고
    • note
    • (c) Note that Munn and Hurst used this greatly underestimated dipole moment in their study of the screened dipole energy in POM.
  • 41
    • 0345940355 scopus 로고    scopus 로고
    • note
    • (e) Comparisons to experiment are made, for example, in Table 2 in ref 29a and Table 1 in ref 29c.
  • 42
    • 26544442546 scopus 로고
    • (f) CNDO theory suggested the eclipsed structure to be preferred: Prasad, P. L.; Singh, S. Chem. Phys. Lett. 1975, 32, 265.
    • (1975) Chem. Phys. Lett. , vol.32 , pp. 265
    • Singh, S.1
  • 46
    • 85088543251 scopus 로고    scopus 로고
    • note
    • 30b was determined on the basis of the eclipsed structure.
  • 54
    • 25544480166 scopus 로고
    • Theory of Electric Polarization
    • revised by van Belle, O. C., Bordewijk, P., Rip, A. Elsevier Scientific: New York
    • Böttcher, C. J. F. Theory of Electric Polarization, Volume I on Dielectrics in Static Fields, 2nd ed.; revised by van Belle, O. C., Bordewijk, P., Rip, A. Elsevier Scientific: New York, 1973; p 179.
    • (1973) Dielectrics in Static Fields, 2nd Ed. , vol.1 , pp. 179
    • Böttcher, C.J.F.1
  • 59
    • 0000645804 scopus 로고
    • For ab initio studies of the quadrupole moment of benzene, see: (a) Ha, T.-K. Chem. Phys. Lett. 1981, 79, 313.
    • (1981) Chem. Phys. Lett. , vol.79 , pp. 313
    • Ha, T.-K.1
  • 67
    • 84986516384 scopus 로고
    • and references therein
    • (c) Arnaud, R. J. Comput. Chem. 1994, 15, 1341 and references therein.
    • (1994) J. Comput. Chem. , vol.15 , pp. 1341
    • Arnaud, R.1
  • 73
    • 0345940353 scopus 로고    scopus 로고
    • note
    • We also analyzed the respective data obtained with the 6-31G* basis set and obtained virtually the same numbers. Basis set dependencies are small in the NP analysis, and this will also come to the fore in the discussion of the point charge model derived approximate dipole moments.
  • 75
    • 0005582623 scopus 로고
    • and references therein
    • Wood, J. S. Inorg. Chim. Acta 1995, 229, 407 and references therein.
    • (1995) Inorg. Chim. Acta , vol.229 , pp. 407
    • Wood, J.S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.