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Topology Molecular Indices Relationship of Electronic Properties of N-Alkanes and Branched Alkanes

    Eight electronic properties; HUMO, LUMO, HOMO-LUMO energy gap, dipole moment point-charge, dipole moment hybrid, molecular weight, heat of formation and zero-point energy of 60 normal and branched alkanes were examined using topology molecular indices. All the electronic properties were calculated using semi-empirical self-consistent molecular orbital theory. The relationship of electronic calculation properties with seven models of topology indices based on degree and/or distance were obtained in terms of their correlation, regression and principal component analysis. Most of the properties were well-modelled (r2 > 0.82) by topology molecular indices except the dipole moment point-charge and hybrid. The PCA resulted in 7 properties and 60 structures of alkanes that produced two principal components with eigenvalues of greater than 1. The first principal component explained 60.388%, while the second principal component explained 26.457%, bringing a cumulative value of 86.845% to the data variation.

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Publication Date
Tue Mar 14 2023
Journal Name
Iraqi Journal Of Science
Biodegradation of Aromatic and Alkanes Compounds in Contamination Soils with Gasoline by Klebsiella pneumoniae

This study investigated the potential of bacterial culture in bioremediation of gasoline pollutant soils. Klebsiella pneumoniae has shown a tremendous ability in bioremediation of gasoline. K.pneumoniae was isolated from three electrical generator pollutant soils with gasoline in different regions from Baghdad (Abu-Graib, Al-Khadra quarter and Al-Seleikh region. Bacteria was isolated and identified according to biochemical tests, with optimum temperature at 35°C and pH=5.
FTIR spectrum was tested the ability of the K.pneumoniae to biodegrade the gasoline according to the peak areas, which appeared and referred to degrade amino compounds at wave number 3000 cm-1 (2955.23, 2923.47) which refer to the C-H with amines compounds and decre

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Determination of Best Location for Elevated Tank in Branched Network

The research focuses on determination of best location of high elevated tank using the required head of pump as a measure for this purpose. Five types of network were used to find the effect of the variation in the discharge and the node elevation on the best location. The most weakness point was determined for each network. Preliminary tank locations were chosen for test along the primary pipe with same interval distance. For each location, the water elevation in tank and pump head was calculated at each hour depending on the pump head that required to achieve the minimum pressure at the most weakness point. Then, the sum of pump heads through the day was determined. The results proved that there is a most economical lo

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Publication Date
Mon Oct 22 2018
Journal Name
Journal Of Economics And Administrative Sciences
Measuring and analyzing the relationship between the volatility of US stock market indices and the volatility of oil prices

The volatility of the financial markets and the oil market plays a major role in influencing macroeconomic activity, as well as the high interaction between the both markets and the remarkable sensitivity to their each other fluctuations which cause the undesirable impact on other economic sectors as an expected result due the mentioned interaction.

The study aimed to analyze the relationship between the volatility of the major US market indices represented by the DJIA index, S & P500, due to their comprehensiveness of the financial market, as they summarize the performance of the entire US market which is the largest economy in the world, as well as the difference in the calculation mechanism, and oi

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Zariski Topology of Intuitionistic Fuzzy d-filter

In this paper we discuss the Zariski topology of intuitionistic fuzzy d-filter in d-algebra, with some topological properties on the spectrum of intuitionistic fuzzy d-filter in d-algebra X which have algebraic features such as connectedness. We find that this topology is a strongly connected, and  T0 space. We also define the invariant map on intuitionistic fuzzy prime d-filter with a homomorphism map.

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Publication Date
Sun Jan 26 2020
Journal Name
Iraqi Journal Of Science
Electronic Structure and Optical Properties of Gaas1-Xpx: A First-Principles Study

In this work, the effects of x-value on electrical and optical properties was studied for the two dimensional (2D)GaAs1-xPxstructure by applying the density functional theory.We found that the gallium arsenide(GaAs) and gallium phosphide(GaP) monolayers are bound to each other, while the charge transfer between these two materialsleads to tuning the band gap value between 1.5 eV for GaAs to 2.24 eV for GaP. The density of state, band structure, and optical properties are investigated in this paper.

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Publication Date
Wed Oct 20 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Some Topological and Polynomial Indices (Hosoya and Schultz) for the Intersection Graph of the Subgroup of〖 Z〗_(r^n )

         Let  be any group with identity element (e) . A subgroup intersection graph of  a subset  is the Graph with V ( ) =  - e and two separate peaks c and d contiguous for c and d if and only if      , Where  is a Periodic subset of resulting from  . We find some topological indicators in this paper and Multi-border (Hosoya and Schultz) of   , where    ,  is aprime number.

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Publication Date
Fri Sep 23 2016
Journal Name
Spie Proceedings
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Thu Dec 03 2015
Journal Name
Journal Of New Theory
TOPOLOGY SPECTRUM OF A KU-ALGEBRA

The aim of this paper is to study the Zariski topology of a commutative KU-algebra. Firstly, we introduce new concepts of a KU-algebra, such as KU-lattice, involutory ideal and prime ideal and investigate some basic properties of these concepts. Secondly, the notion of the topology spectrum of a commutative KU-algebra is studied and several properties of this topology are provided. Also, we study the continuous map of this topological space.