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Volumn 33, Issue 1, 2004, Pages 32-33

First observation of the vibrational circular dichroism spectra of synthetic chiral porphyrazines

Author keywords

[No Author keywords available]

Indexed keywords

CAMPHOR; PORPHYRIN DERIVATIVE; PYRAZINE DERIVATIVE;

EID: 2042546050     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.2004.32     Document Type: Article
Times cited : (11)

References (13)
  • 5
    • 2042500439 scopus 로고    scopus 로고
    • L. A. Nafie, in Ref. 1, Chap. 4
    • L. A. Nafie, in Ref. 1, Chap. 4.
  • 6
    • 2042530941 scopus 로고    scopus 로고
    • T. A. Keiderling, in Ref. 1, Chap. 22
    • T. A. Keiderling, in Ref. 1, Chap. 22.
  • 8
    • 2042489621 scopus 로고    scopus 로고
    • note
    • 2 plates (cell path length = 50 μm).
  • 9
    • 33747523255 scopus 로고    scopus 로고
    • The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
    • Faraday Discuss. , vol.1994 , pp. 103
    • Stephens, P.J.1    Devlin, F.J.2    Ashvar, C.S.3    Chabalowski, C.F.4    Frisch, M.J.5
  • 10
    • 0030134098 scopus 로고    scopus 로고
    • The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
    • (1996) J. Phys. Chem. , vol.100 , pp. 9262
    • Ashvar, C.S.1    Devlin, F.J.2    Bak, K.L.3    Taylor, P.R.4    Stephens, P.J.5
  • 11
    • 0030570305 scopus 로고    scopus 로고
    • The GAUSSIAN 98 program running on a NEC TX7/AzusA computing system was used to perform DFT calculations. The B3LYP with 6-31G(d) basis set was used for both geometry optimization and frequency calculations, since studies with a variety of basis sets demonstrated that this set was optimal in terms of cost-to-benefit ratio (P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and M. J. Frisch, Faraday Discuss., 1994, 103; C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, J. Phys. Chem., 100, 9262 (1996)). The copper was simply replaced with a nickel in order to simplify the calculations. An optimum scaling factor of 0.9613 was applied to the calculated frequencies in order to compare with the experimental data (M. W. Wong, Chem. Phys. Lett., 256, 391 (1996)).
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 391
    • Wong, M.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.