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Volumn 6, Issue 2, 2004, Pages 217-223

Assessment of aromaticity via molecular response properties

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC METHOD; AROMATIZATION; CHEMICAL PARAMETERS; CHEMICAL PROCEDURES; CHEMICAL REACTION; CONFERENCE PAPER; MOLECULAR DYNAMICS; QUANTITATIVE ANALYSIS;

EID: 0942268769     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b311178d     Document Type: Conference Paper
Times cited : (438)

References (104)
  • 9
    • 0942265068 scopus 로고
    • Inaugural Lecture, University of Exeter Press
    • K. Schofield, Benzene, Inaugural Lecture, University of Exeter Press, 1974.
    • (1974) Benzene
    • Schofield, K.1
  • 18
    • 0141876111 scopus 로고    scopus 로고
    • Ring currents
    • ed. J. W. Emsley, J. Feeney and L. H. Sutcliffe, Elsevier
    • P. Lazzeretti, Ring currents, in Progress in Nuclear Magnetic Resonance Spectroscopy, ed. J. W. Emsley, J. Feeney and L. H. Sutcliffe, Elsevier, 2000, vol. 36, pp. 1-88.
    • (2000) Progress in Nuclear Magnetic Resonance Spectroscopy , vol.36 , pp. 1-88
    • Lazzeretti, P.1
  • 22
    • 0942265071 scopus 로고    scopus 로고
    • note
    • However, if the Hückel rule is a "measure", then it is a one/zero rather than a continuous character such as resonance energy.
  • 24
    • 0000456458 scopus 로고    scopus 로고
    • W. J. Hehre, R. T. McIver, J. A. Pople P. von Ragué Schleyer, 1974, 96, 7162
    • W. J. Hehre, R. T. McIver, J. A. Pople and P. von Ragué Schleyer, 1974, 96, 7162.
  • 36
  • 43
    • 0012472331 scopus 로고    scopus 로고
    • Electric and magnetic properties of molecules
    • ed. S. Wilson, John Wiley & Sons, Ltd., Chichester, Part 1, ch. 3
    • P. Lazzeretti, Electric and magnetic properties of molecules, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson, John Wiley & Sons, Ltd., Chichester, 2003, vol. 3, Part 1, ch. 3, pp. 53-145.
    • (2003) Handbook of Molecular Physics and Quantum Chemistry , vol.3 , pp. 53-145
    • Lazzeretti, P.1
  • 61
    • 0942297638 scopus 로고    scopus 로고
    • note
    • The shift function killing the paramagnetic contribution to the current density at a given point in space depends on the inverse power of the electronic density at the same point. Therefore, to annihilate the paramagnetic current in the nodal regions of the wavefunction, the allocentric PZ procedure would require translating the origin to infinity, see discussion after eqns. (576) and (577) of ref.43.
  • 101
    • 0942275892 scopus 로고    scopus 로고
    • note
    • The label "diatropicity" is assigned to the molecule as a whole, but it can easily be that local currents in different molecular regions determine it to different, or even opposite extent. Thus the idea of local diatropicity/paratropicity is sound. If aromaticity is identified with diatropicity, then the concept of "local aromaticity" is also sound. The case of other than magnetic descriptors of local aromaticity should be evaluated. If one said, for instance, that aromaticity is possession of a certain bond length, a "local" examination could be made for checking this definition.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.