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  • Koolen, J. H., et al. (author)
  • Improving the McClelland inequality for total pi-electron energy
  • 2000
  • In: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 320:3-4, s. 213-216
  • Journal article (peer-reviewed)abstract
    • The McClelland inequality, E less than or equal to root 2mn, estimates the total pi-electron energy (E) of a conjugated hydrocarbon by means of the number of carbon atoms (n) and the number of carbon-carbon bonds (m). We now show that in the general case 2m/n + root(n - 1)(2m - 4m(2)/n(2)) is a better (n,m)-type upper bound for E. An even better estimate, 4m/n + root(n - 2)(2m - 8m(2)/n(2)), holds for alternant hydrocarbons. (C) 2000 Elsevier Science B.V. All rights reserved.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Moulton, Vincent (1)
Koolen, J. H. (1)
Gutman, I. (1)
University
Mid Sweden University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
2000 (1)

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