A facile Huckel molecular orbital solution of Buckminsterfullerene using chemical graph theory

1989 ◽  
Vol 66 (12) ◽  
pp. 1012 ◽  
Author(s):  
Jerry Ray Dias
Keyword(s):  
Graph Theory ◽  
Molecular Orbital ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Orbital Solution

scholarly journals Machine Learning Predictor Models in the Electronic Properties of Alkanes based on Degree-Topology Indices

2021 ◽  
Vol 11 (11) ◽  
pp. 1-14
Author(s):  
Zubainun Mohamed Zabidi ◽  
◽  
Ahmad Nazib Alias ◽  
Nurul Aimi Zakaria ◽  
Zaidatul Salwa Mahmud ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Machine Learning ◽  
Graph Theory ◽  
Linear Regression ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Machine Learning Algorithms ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Homo And Lumo

New topology indices that are degree-based have been introduced to represent molecular structure from chemical graph theory. The indices give a new sight into the physical properties of the chemical compounds. The correlation of physiochemical properties with chemical graph theory can be done using the Quantitative Structure Properties Relationship (QSPR). Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are two basic electronic properties that describe the physiochemical of molecular structure. In computational chemistry, HOMO and LUMO can be calculated by ab initio molecular orbital calculation such as semi-empirical and density functional theory (DFT) method. However, these methods are time-consuming computations. In this paper, predictor model of HOMO and LUMO were developed using Machine Learning algorithms namely Linear Regression, Ridge Regression, LASSO Regression and Elastic Net Regression. The results showed that the performance achievement of each of the machine learning algorithms varied in accordance to the topology indices descriptors and the most outperformed model was presented by Linear Regression with the Moment Balaban Indices (JJ). This paper provides the fundamental design and implementation framework of predicting the HOMO and LUMO electronic properties

scholarly journals M-polynomial and topological indices of zigzag edge coronoid fused by starphene

2020 ◽  
Vol 18 (1) ◽  
pp. 1362-1369
Author(s):  
Farkhanda Afzal ◽  
Sabir Hussain ◽  
Deeba Afzal ◽  
Saira Hameed
Keyword(s):  
Graph Theory ◽  
Chemical Properties ◽  
Topological Indices ◽  
Zigzag Edge ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Chemical Graphs

AbstractChemical graph theory is a subfield of graph theory that studies the topological indices for chemical graphs that have a good correlation with chemical properties of a chemical molecule. In this study, we have computed M-polynomial of zigzag edge coronoid fused by starphene. We also investigate various topological indices related to this graph by using their M-polynomial.

scholarly journals Computing Topological Indices for Para-Line Graphs of Anthracene

2019 ◽  
Vol 17 (1) ◽  
pp. 955-962 ◽  
Author(s):  
Zhiqiang Zhang ◽  
Zeshan Saleem Mufti ◽  
Muhammad Faisal Nadeem ◽  
Zaheer Ahmad ◽  
Muhammad Kamran Siddiqui ◽  
...  
Keyword(s):  
Graph Theory ◽  
Chemical Compound ◽  
Line Graph ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Molar Refraction ◽  
Chromatographic Behavior ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
And Mathematics

AbstractAtoms displayed as vertices and bonds can be shown by edges on a molecular graph. For such graphs we can find the indices showing their bioactivity as well as their physio-chemical properties such as the molar refraction, molar volume, chromatographic behavior, heat of atomization, heat of vaporization, magnetic susceptibility, and the partition coefficient. Today, industry is flourishing because of the interdisciplinary study of different disciplines. This provides a way to understand the application of different disciplines. Chemical graph theory is a mixture of chemistry and mathematics, which plays an important role in chemical graph theory. Chemistry provides a chemical compound, and graph theory transforms this chemical compound into a molecular graphwhich further is studied by different aspects such as topological indices.We will investigate some indices of the line graph of the subdivided graph (para-line graph) of linear-[s] Anthracene and multiple Anthracene.

scholarly journals The Second Hyper-Zagreb Index of Complement Graphs and Its Applications of Some Nano Structures

2021 ◽  
pp. 54-75
Author(s):  
Mohammed Alsharafi ◽  
Yusuf Zeren ◽  
Abdu Alameri
Keyword(s):  
Graph Theory ◽  
Cartesian Product ◽  
Quantitative Structure Activity Relationship ◽  
Quantitative Structure ◽  
Structure Property ◽  
Zagreb Index ◽  
Chemical Graph ◽  
Strong Product ◽  
Chemical Graph Theory ◽  
Mathematical Operations

In chemical graph theory, a topological descriptor is a numerical quantity that is based on the chemical structure of underlying chemical compound. Topological indices play an important role in chemical graph theory especially in the quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR). In this paper, we present explicit formulae for some basic mathematical operations for the second hyper-Zagreb index of complement graph containing the join G1 + G2, tensor product G1 \(\otimes\) G2, Cartesian product G1 x G2, composition G1 \(\circ\) G2, strong product G1 * G2, disjunction G1 V G2 and symmetric difference G1 \(\oplus\) G2. Moreover, we studied the second hyper-Zagreb index for some certain important physicochemical structures such as molecular complement graphs of V-Phenylenic Nanotube V PHX[q, p], V-Phenylenic Nanotorus V PHY [m, n] and Titania Nanotubes TiO2.

Graph Applications in Chemoinformatics and Structural Bioinformatics

2011 ◽  
pp. 386-420
Author(s):  
Eleanor Joyce Gardiner
Keyword(s):  
Graph Theory ◽  
Molecular Graph ◽  
Structural Bioinformatics ◽  
Three Dimensions ◽  
Chemical Graph ◽  
Labeled Graph ◽  
3D Space ◽  
Chemical Graph Theory ◽  
Computer Representation ◽  
History Of

The focus of this chapter will be the uses of graph theory in chemoinformatics and in structural bioinformatics. There is a long history of chemical graph theory dating back to the 1860’s and Kekule’s structural theory. It is natural to regard the atoms of a molecule as nodes and the bonds as edges (2D representations) of a labeled graph (a molecular graph). This chapter will concentrate on the algorithms developed to exploit the computer representation of such graphs and their extensions in both two and three dimensions (where an edge represents the distance in 3D space between a pair of atoms), together with the algorithms developed to exploit them. The algorithms will generally be summarized rather than detailed. The methods were later extended to larger macromolecules (such as proteins); these will be covered in less detail.

Chemical Graph Theory

2008 ◽  
Author(s):  
Kimberly Jordan Burch
Keyword(s):  
Graph Theory ◽  
Chemical Graph ◽  
Chemical Graph Theory
Sign in / Sign up

Export Citation Format

Share Document