Correlation Ability of Degree-Based Topological Indices for Physicochemical Properties of Polycyclic Aromatic Hydrocarbons with Applications

2021 ◽  
pp. 1-15
Author(s):  
Muhammad Yasir Hayat Malik ◽  
Muhammad Ahsan Binyamin ◽  
Sakander Hayat
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Physicochemical Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Indices ◽  
Polycyclic Aromatic

Generalised Multiplicative Indices of Polycyclic Aromatic Hydrocarbons and Benzenoid Systems

2017 ◽  
Vol 72 (6) ◽  
pp. 573-576 ◽  
Author(s):  
V.R. Kulli ◽  
Branden Stone ◽  
Shaohui Wang ◽  
Bing Wei
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Polycyclic Aromatic

AbstractMany types of topological indices such as degree-based topological indices, distance-based topological indices, and counting-related topological indices are explored during past recent years. Among degree-based topological indices, Zagreb indices are the oldest one and studied well. In the paper, we define a generalised multiplicative version of these indices and compute exact formulas for Polycyclic Aromatic Hydrocarbons and jagged-rectangle Benzenoid systems.

scholarly journals Some Formulas for the Polynomials and Topological Indices of Nanostructures

2016 ◽  
Vol 24 (2) ◽  
pp. 122-138 ◽  
Author(s):  
Najmeh Soleimani ◽  
Esmaeel Mohseni ◽  
Fahimeh Rezaei ◽  
Fatemeh Khati
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Polycyclic Aromatic ◽  
First Time

Abstract In this paper, we focus on the structure of Polycyclic Aromatic Hydrocarbons (PAHs) and calculate the Omega and its related counting polynomials of nanostructures. Also, the exact expressions for the Theta, Sadhana, Pi, Hyper Zagreb and Forgotten Zagreb indices of linear [n]-Tetracene, V-Tetracenic nanotube, H-Tetracenic nanotube and Tetracenic nanotori were computed for the first time. These indices can be used in QSAR/QSPR studies.

scholarly journals Levels of Polycyclic Aromatic Hydrocarbons (PAHs) in Beers: Consumption and Public Health Concerns

2020 ◽  
pp. 47-59
Author(s):  
V. N. Okafor ◽  
U. B. Uche ◽  
R. C. Abailim
Keyword(s):  
Public Health ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Specific Gravity ◽  
Physicochemical Properties ◽  
Aromatic Hydrocarbons ◽  
Alcohol Content ◽  
Marine Research ◽  
Health Concerns ◽  
Standard Methods ◽  
Polycyclic Aromatic

Aim: The aim is to investigate some physicochemical properties of beers and polycyclic aromatic hydrocarbons contaminants in beer brewed with isomerized hop extract and in comparison with beers brewed with extracts from four Nigerian potential hop substitutes. Study Design: Beers were brewed using isomerized hop extract and extracts from four Nigerian bitter vegetables. Analyses of physicochemical properties of the beers and for the presence of 16 specific target PAHs were carried out using their respective standard methods. Place and Duration of Study: Analysis of physicochemical properties of the beers was done at Nigerian Breweries PLC, Enugu while analysis for PAHs was conducted at Central Laboratory, Nigerian Institute for Oceanography and Marine Research, Lagos between July, 2018 and November, 2019. Methodology: Physicochemical properties of the beers (alcohol content, bitterness level, pH, specific gravity, colour) were determined using their respective standard methods. Gas chromatography/mass spectrometry was used in analyzing for PAHs [naphthalene, acenaphthylene, acenaphthene, phenanthrene, anthracene, fluoranthene, pyrene, benzo(a)anthracene, chrysene, benzo(b)fluoranthene, benzo(k)fluoranthene, benzo(a)pyrene, dibenzo(a,h)anthracene, indeno(1,2,3-cd)pyrene and benzo(g,h,i)perylene]. Four isotopically labelled PAHs (acenaphthene-d10, phenanthrene-d10, chrysene-d12 and perylene-d12) were used as internal standards. Results: Alcohol content (%v//v) in the beer samples is A(5.20); B(4.28); C(4.40); D(4.43) and E(4.54), bitterness level in International Bitterness Units (IBU) is A(0.54); B(0.80); C(1.46); D(1.46) and E(0.08), pH is A(4.36); B(3.08); C(3.88); D(3.90) and E(3.87), specific gravity is A(10.06); B(10.00); C(10.00); D(10.06) and E(10.06), and beer colour is A(5.80); B(7.70); C(6.60); D(8.00) and E(7.40). All 16 EPA PAHs were not found in all the beer samples except pyrene which was detected in sample B at a concentration of 0.00402 mg/kg. Conclusion: It is concluded that extracts from the four Nigerian bitter vegetables could be used as substitutes for isomerized hop extract and that consumption of beer produced using extract from G. kola poses great public health concerns.

scholarly journals Two physicochemical properties of benzenoid chains: solvent accessible molecular volume and molar refraction

2019 ◽  
Vol 97 (5) ◽  
pp. 524-528
Author(s):  
Akbar Ali ◽  
Zafar Iqbal ◽  
Zaffar Iqbal
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Physicochemical Properties ◽  
Aromatic Hydrocarbons ◽  
Fixed Number ◽  
Molar Refraction ◽  
Molecular Structures ◽  
Molecular Volume ◽  
Randić Index ◽  
Randic Index ◽  
Polycyclic Aromatic

Predicting physicochemical properties of molecules is one of the fundamental tasks in chemical physics. Many predictive methods have been developed for correlating the molecular structures with their physicochemical properties. One of the simplest such methods involves topological indices. Edge connectivity index (or equivalently, reformulated Randić index), which is denoted as ε, seems to be a good topological index for predicting the solvent accessible molecular volume and molar refraction of polycyclic aromatic hydrocarbons. In this paper, a closed-form formula for calculating the reformulated Randić index ε of benzenoid hydrocarbon chains (or simply, benzenoid chains, which represent a type of polycyclic aromatic hydrocarbons) is derived. Benzenoid chains with maximum (and minimum) ε value are also determined from the collection of all benzenoid chains having fixed number of hexagonal rings. Moreover, an attempt is made to generalize the obtained results for reformulated bond incident degree indices.

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