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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Exploring the properties of benzenoid hydrocarbons through QSPR modeling and domination-based energy parameters [PDF]
Scientific ReportsThis article aims to explore two emerging areas of graph theory: chemical graph theory and domination theory. We specifically focus on a graph parameter that combines aspects of graph energy and domination, known as the dominating energy of a simple ...
Shanmugavelan Sankaran +1 more
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Novel Face Index for Benzenoid Hydrocarbons [PDF]
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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Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates [PDF]
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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Investigating Seidel energies and thermodynamic properties of benzenoid hydrocarbons through regression models [PDF]
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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Valency based novel quantitative structure property relationship (QSPR) approach for predicting physical properties of polycyclic chemical compounds [PDF]
Scientific ReportsIn this study, we introduce a novel valency-based index, the neighborhood face index (NFI), designed to characterize the structural attributes of benzenoid hydrocarbons.
Ali Raza +2 more
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Prediction of $$\pi$$ -electronic energy and physical properties of benzenoid hydrocarbons using domination degree based entropies [PDF]
Scientific ReportsThis study introduces a novel approach to calculating graph entropies using topological indices, inspired by Shannon’s entropy concept. These entropies, as information-theoretic measures, are applied to evaluate the structural properties of chemical ...
Geethu Kuriachan, A. Parthiban
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Metric, edge-metric, mixed-metric, and fault-tolerant metric dimensions of geometric networks with potential applications [PDF]
Scientific ReportsResolvability parameters of graphs are widely applicable in fields like computer science, chemistry, and geography. Many of these parameters, such as the metric dimension, are computationally hard to determine. This paper focuses on Möbius-type geometric
Sakander Hayat +6 more
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Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene [PDF]
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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Recent advances and future challenges in the bottom-up synthesis of azulene-embedded nanographenes [PDF]
Beilstein Journal of Organic ChemistryIn recent years, significant progress has been made in the synthesis of various nanographenes incorporating non-benzenoid rings, expanding the scope of molecular design beyond all-hexagon polycyclic aromatic hydrocarbons (PAHs). Among these, π-conjugated
Bartłomiej Pigulski
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