“…Recall that the same has been done in our earlier studies of π-electron properties of benzenoid hydrocarbons. [5,21,22,25] Bearing in mind McClelland's upper bound (6) and Oboudi's lower bound (8), we see that the true value of total π-electron energy must lie between these two estimates, i.e., it should be…”
Section: Relating E π and δ H L For Benzenoid Moleculesmentioning
confidence: 80%
“…Same is in our earlier works, [5,21,22,25] formula (5) was tested on the standard sample of 105 Kekulèan benzenoid hydrocarbons from the book of Zahradnik and Pancir. [26] By least-squares fitting we found = ± 0 0.889 0.001 A and = ± 0 0.025 0.005 B…”
Section: Testing Formula (5)mentioning
confidence: 95%
“…Here, again, A is a fitting parameter. Formula (7) was tested in due detail [5,25] and found to be better than any other (n,m)-type approximation. For molecular graphs with even number of vertices,…”
Section: Mcclelland and Oboudi Inequalitiesmentioning
confidence: 99%
“…The topological properties of this class of compounds have been studied in due detail. [5,15,16] It is worth mentioning that Edward Kirby also did significant contributions to this field. [17][18][19][20] It is reasonable to expect that π E and Δ HL are somehow related.…”
Section: Introductionmentioning
confidence: 99%
“…The total π-electron energy is related to the thermodynamic stability of the underlying conjugated compounds, for details see. [4,5] The structure-dependency of π E is nowadays well understood, see [5][6][7] and the references cited therein.…”
“…Recall that the same has been done in our earlier studies of π-electron properties of benzenoid hydrocarbons. [5,21,22,25] Bearing in mind McClelland's upper bound (6) and Oboudi's lower bound (8), we see that the true value of total π-electron energy must lie between these two estimates, i.e., it should be…”
Section: Relating E π and δ H L For Benzenoid Moleculesmentioning
confidence: 80%
“…Same is in our earlier works, [5,21,22,25] formula (5) was tested on the standard sample of 105 Kekulèan benzenoid hydrocarbons from the book of Zahradnik and Pancir. [26] By least-squares fitting we found = ± 0 0.889 0.001 A and = ± 0 0.025 0.005 B…”
Section: Testing Formula (5)mentioning
confidence: 95%
“…Here, again, A is a fitting parameter. Formula (7) was tested in due detail [5,25] and found to be better than any other (n,m)-type approximation. For molecular graphs with even number of vertices,…”
Section: Mcclelland and Oboudi Inequalitiesmentioning
confidence: 99%
“…The topological properties of this class of compounds have been studied in due detail. [5,15,16] It is worth mentioning that Edward Kirby also did significant contributions to this field. [17][18][19][20] It is reasonable to expect that π E and Δ HL are somehow related.…”
Section: Introductionmentioning
confidence: 99%
“…The total π-electron energy is related to the thermodynamic stability of the underlying conjugated compounds, for details see. [4,5] The structure-dependency of π E is nowadays well understood, see [5][6][7] and the references cited therein.…”
The method for obtaining approximate formulas of the (n, m)-type for the
total -electron energy of benzenoid hydrocarbons (communicated in J. Serb.
Chem. Soc. 54 (1989) 189) is simplified and extended so as to include
arbitrary spectral moments. The accuracy of the formulas thus obtained is
very good and these need no additional fitting by means of empirically
determined parameters.
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