HMO Energy Characteristics

Zahradník, R.; Pancíř, Jiří

doi:10.1007/978-1-4684-6078-0

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Testing the New Approximate Formulas And Bounds For Total π-2

A Mcclelland-type Bound For the Estrada Index2

Numerical Work1

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1986

2020

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Cited by 24 publications

(17 citation statements)

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“…A sample consisting o f 106 benzenoid hydrocarbons has been used [6]. All the relations ( 10) were confirmed in all cases except En < E c (2), which was violated for benzene and naphthalene, and £ g t d < ET, which was violated for benzene.…”

Section: Numerical Workmentioning

confidence: 80%

Upper Bounds for the Total π-Electron Energy of Benzenoid Hydrocarbons and Their Relations

Ciosłowski

Gutman

1986

Zeitschrift Für Naturforschung A

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Section: Numerical Workmentioning

confidence: 80%

Upper Bounds for the Total π-Electron Energy of Benzenoid Hydrocarbons and Their Relations

Ciosłowski

Gutman

1986

Zeitschrift Für Naturforschung A

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“…All earlier tests of approximate formulas for total π-electron energy [6,9,11] were done on a representative set of 106 Kekuléan benzenoid hydrocarbons from the book [15].…”

Section: Testing the New Approximate Formulas And Bounds For Total π-mentioning

confidence: 99%

“…[15]. E * is the expression on the right-hand side of one of the above given relations; R is the correlation coefficient; ARE and GRE are the average and greatest relative errors (in %); asterisk indicates that the (greatest) error of benzene is skipped.…”

Section: Testing the New Approximate Formulas And Bounds For Total π-mentioning

confidence: 99%

New bounds and approximations for total π-electron energy: A critical test

Gutman¹,

Furtula²,

Katanic³

2014

Kragujevac J Sci

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“…1. The Estrada indices (EE) of the 106 benzenoid hydrocarbons from [22], plotted versus their lower bound EE * according to (5). For details see text.…”

Section: A Mcclelland-type Bound For the Estrada Indexmentioning

confidence: 99%

“…Least-squares fitting, using the standard data set of 106 Kekuléan benzenoid hydrocarbons from [22] (same as employed in [20,21] and elsewhere [23,24]), yields the regression line…”

Section: An (N M N M N M)-type Approximation For the Estrada Indexmentioning

confidence: 99%

Estrada Index of Benzenoid Hydrocarbons

Gutman

Radenković

2007

Zeitschrift Für Naturforschung A

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A structure-descriptor EE, recently proposed by Estrada, is examined. If λ 1 , λ 2 ,...,λ n are the eigenvalues of the molecular graph, then EE = n ∑ i=1 e λ i . In the case of benzenoid hydrocarbons with n carbon atoms and m carbon-carbon bonds, EE is found to be accurately approximated by means of the formula a 1 n cosh 2m/n + a 2 , where a 1 ≈ 1.098 and a 2 = −0.64 are empirically determined fitting constants. Within classes of benzenoid isomers (which all have equal n and m), the Estrada index is linearly proportional to the number of bay regions.

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HMO Energy Characteristics

Cited by 24 publications

References 0 publications

Upper Bounds for the Total π-Electron Energy of Benzenoid Hydrocarbons and Their Relations

Upper Bounds for the Total π-Electron Energy of Benzenoid Hydrocarbons and Their Relations

New bounds and approximations for total π-electron energy: A critical test

Estrada Index of Benzenoid Hydrocarbons

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