Results 31 to 40 of about 1,373 (200)
New bounds and approximations for total π-electron energy: A critical test [PDF]
Kragujevac Journal of Science, 2014 The quality and correlating ability of some recently deduced bounds and approximate formulas for total π-electron energy are tested on a sample of 106 Kekuléan benzenoid hydrocarbons.
Gutman Ivan +2 more
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A test of Clar aromatic sextet theory [PDF]
Journal of the Serbian Chemical Society, 2013 The Clar aromatic sextet theory predicts that the intensity of cyclic conjugation in chevron-type benzenoid hydrocarbons monotonically decreases along the central chain. This regularity has been tested by means of several independent theoretical
Gutman Ivan +3 more
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Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons [PDF]
, 2013 We develop a theoretical model to account for the spin-induced atomic displacements in conjugated alternant hydrocarbons. It appears to be responsible for an enlargement of the distance between pairs of atoms separated by two atoms and located at the end
Estrada, Ernesto, Benzi, Michele
core +1 more source
On some extended energy of graphs and their applications [PDF]
Yugoslav Journal of Operations ResearchIn this paper, we established a relation between the extended energy of graphs such as the first and second Zagreb energy, Randić energy, reciprocal Randić energy, and the atom-bond connectivity energy with some thermodynamic properties of benzenoid ...
Sarkar Prosanta +3 more
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On a class of approximate formulas for total ח-electron energy of benzenoid hydrocarbons [PDF]
Journal of the Serbian Chemical Society, 2001 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.
Gutman Ivan, Soldatović Tanja
doaj +1 more source
Partition of topological indices of benzenoid hydrocarbons into ring contributions [PDF]
, 2023 This work presents a simple method for partitioning the bond-additive and atoms-pair-additive distance-based topological indices of plane graphs into the sum of contributions of inner faces. The proposed method is applied to decompose several topological
Žigert Pleteršek, Petra +13 more
core +1 more source
Relation between Pauling and Coulson Bond Orders in Benzenoid Hydrocarbons [PDF]
, 2004 The relation between Pauling and Coulson bond orders in benzenoid hydrocarbons is examined. The carbon–carbon bonds of benzenoid hydrocarbons have to be classified into three classes, depending on the number of attached hydrogen atoms.
Furtula, Boris +2 more
core +1 more source
Benzenoid isomers with greatest and smallest Kekulé structure counts [PDF]
Journal of the Serbian Chemical Society, 2006 In families of benzenoid isomers, the species with the greatest and smallest value of the Kekulé structure count (K) possess, respectively, the greatest and smallest thermodynamic stability and, respectively, the smallest and greates reactivity.
Gutman Ivan +3 more
doaj +3 more sources
Number of Benzenoid Hydrocarbons [PDF]
Zeitschrift für Naturforschung A, 1986 The number of benzenoid hydrocarbons with h hexagons can be estimated by means of the formula Bh = 0.045-3/2 (5 .4 )h . The analogous estimate for the number of catacondensed benzenoids is Ch = 0.049 h-5/4 (4.27)h.
openaire +1 more source
Annelated perylenes: benzenoid molecules violating the Kekulé-structure-based cyclic conjugation models [PDF]
Journal of the Serbian Chemical Society, 2005 Several currently used models for assessing the extent of cyclic conjugation in benzenoid hydrocarbons, all based on Kekulé-type structural formulas, predict that there is no cyclic conjugation in the central, “empty”, ring of perylene and its annelated ...
IVAN GUTMAN +4 more
doaj +3 more sources