Results 11 to 20 of about 489,454 (164)
Novel Face Index for Benzenoid Hydrocarbons
Mathematics, 2020 A novel topological index, the face index ( F I ), is proposed in this paper. For a molecular graph G, face index is defined as F I ( G ) = ∑ f ∈ F ( G ) d ( f ) = ∑ v ∼ f , f ∈ F ( G ) d ( v ...
Muhammad Kamran Jamil +2 more
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Partitioning Hückel–London Currents into Cycle Contributions
Chemistry, 2021 Ring-current maps give a direct pictorial representation of molecular aromaticity. They can be computed at levels ranging from empirical to full ab initio and DFT.
Wendy Myrvold +2 more
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Scientific Reports, 2023 Graph theoretical molecular descriptors alias topological indices are a convenient means for expressing in numerical form the chemical structure encoded in a molecular graph.
Vignesh Ravi, Kalyani Desikan
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Scientific ReportsIn this article, we present the concept of extended Seidel energy by employing a generalized extended matrix to study various molecular properties, including the Kovats retention index, boiling point, enthalpy of formation, entropy, acentric factor, and ...
Rashad Ismail +5 more
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How to Find the Fries Structures for Benzenoid Hydrocarbons [PDF]
Symmetry, 2010 An efficient algorithm leading to the Fries canonical structure is presented for benzenoid hydrocarbons. This is a purely topological approach, which is based on adjacency matrices and the Hadamard procedure of matrix multiplication. The idea is presented for naphthalene, as an example.
Tadeusz Marek Krygowski +2 more
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On computing extended graph energies and their thermodynamic properties for benzenoid hydrocarbons
Scientific ReportsIn this paper, several graph-based descriptors are applied, including some extended energies, such as Sombor and Banhatti Sombor energies, for the prediction of some important thermodynamic properties of BHC.
Hafiz Muhammad Bilal +4 more
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Ain Shams Engineering JournalQuantitative structure-property relationship (QSPR) modeling employs contemporary mathematical tools to predict physicochemical, thermodynamic and biological properties of compounds from their chemical structures.
Sakander Hayat +3 more
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Estrada Index of Benzenoid Hydrocarbons
Zeitschrift Fur Naturforschung - Section A Journal of Physical Sciences, 2007 A structure-descriptor EE, recently proposed by Estrada, is examined. If λ1, λ2, . . . ,λn are the eigenvalues of the molecular graph, then . In the case of benzenoid hydrocarbons with n carbon atoms and m carbon-carbon bonds, EE is found to be accurately ...
Ivan Gutman, Slavko Radenkovic
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Nature Communications, 2016 Baird’s rules say that the first triplet state of benzene displays antiaromatic character. Here, the authors exploit this to show that aromatic molecules can undergo rapid transfer hydrogenation or silylations without the need for metal catalysts when ...
Raffaello Papadakis +14 more
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On π-electron conjugation in the five-membered ring of fluoranthene-type benzenoid hydrocarbons [PDF]
Journal of the Serbian Chemical Society, 2009 A fluoranthene-type benzenoid hydrocarbon (FTBH) is a polycyclic conjugated system obtained by joining two ordinary benzenoid hydrocarbons so as to form a five-membered ring.
Gutman Ivan, Đurđević Jelena
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