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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
Sun May 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of Voltarin Drug on Some Genetic Indices in Albino Mice

   The present study  is designed to reveal the  effect of  Voltarin drug   on some genetic indicators such as  mitotic index(MI) of bone marrow cells and chromosome  aberrations(CA) .The Voltarin is one of non Steroidal Anti-inflammation drug .Three concentrations of Voltarin  were used  1.6 , 2 , 2.5   mg/kg  Albino  mices  (Mus  musculus) were  injected  for 7 days then     mitotic index (MI) was counted and chromosomal aberrations of bone marrow cells  .  The  results  could be  summarized  as   follows :  1-The doses (1.6,2) mg/Kg  showed no  negative effects on&nbs

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Ab–Initio large unit cell calculations of the electronic structure of Si and Ge nanocrystals

Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str

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Publication Date
Wed Oct 01 2008
Journal Name
Journal Of Engineering
WATER QUALITY INDICES FOR TIGRIS RIVER IN BAGHDAD CITY

Due to the deterioration of water quality within the last few years because of the increase of water consumption and the waste water production and disposal into the river The water quality in both surface and ground water resources was negatively affected .The concept of water quality index is used as a tool for water quality classification in Tigris River within Baghdad City .Twenty two parameters of pollution were selected to measure the water quality indices of Tigris river within Baghdad city .Those parameters were measured during (2000-2004)as average monthly values ,three water treatment plants were selected out of the eight water treatment plants that exist along the river.Al Kharkh water treatment plant to reflect the water quality

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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
Evaluation of the Annual Correlations between Different Solar-Ionospheric Indices During Solar Cycles 23 and 24

     In this work, the annual behavior and cross-correlation between three different solar-ionospheric indices were evaluated: Smoothed Sunspot Number (SSN), Ionospheric T-Index (T-index), and Solar Flux (F10.7 cm) index during solar cycles 23 and 24. The annual behavior for the three tested indices of the maximum and minimum years of the two solar cycles was studied. The correlative conducts between the studied indices were evaluated for the studied periods (1996-2008) and (2008-2019) of the 23rd and 24th solar cycles. The annual correlation between the studied indices was represented by the linear regression equation. The suggested mutual correlation equation gave a good agreement with the observed annual average values of the test

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Publication Date
Wed Oct 01 2014
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Growth Indices among Children and Adolescents with Type 1 Diabetes - Baghdad – Iraq, 2013

Background: Type 1 diabetes mellitus is one of the most common chronic endocrine disorders of childhood, growth impairment is one of its long−term consequences

Objective: To study the anthropometric indices among children with type 1diabetes.
Results:
A total of 253 children with type 1diabetes were studied, 51.8% were females, 47.9% developed the disease at 5-9 years of age, and 52.6% presented with classical signs and symptoms. Stunting /sever stunting was 15% with male predominance, higher among older age group (10-20 y), wasting/ sever wasting was 19.4% with male predominance, higher among older age group (10-20 y), over weight/ obese was 3.6% with females predominant an

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Publication Date
Mon Nov 21 2022
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Nanotechnology at the Molecular Level

Materials with external dimensions of one or more nanometers are referred to as nanomaterials. These structures result from a number of manufacturing processes. They are used in many industries, including pharmaceuticals, which is the most significant one. Numerous variables, including size, shape, surface morphology, crystallinity, solubility, etc., affect physical properties. While new physical and chemical processes are being created constantly, the biological method is the ideal strategy for synthesizing nanoparticles since it is straightforward, safe, and economical. Different kinds of nanoparticles can be metabolically synthesized by a wide variety of biological sources, including plants, bacteria, fungi, and yeast. There are

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Publication Date
Mon May 31 2021
Journal Name
Iraqi Journal Of Science
Non-Resonant Reaction Rates of 13C(α,n)16O and 22Ne(α,n)25Mg reactions in AGB Stars

Both 13C 16O and 22Ne 25Mg reactions perform a cosmic role in the production of neutrons in AGB stars, which significantly contributes to the nucleosynthesis via the s-process. The astrophysical S-factor for both reactions is calculated in this research, utilizing EMPIRE code and depending on two parameter sets for the optical potential. These datasets were published earlier by McFadden and Satchler (denoted here as MFS) and Avrigeanu and Hodgson (denoted as AH) for the non-resonant region of the spectrum and over a temperature range of . The extrapolated S-factor at zero energy is derived to be  and  for 13C 16O, while the values were  and  fo

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Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Metal (II) Complexes with Tridentate N, N,O Ligand: Synthesis, Characterization and Biological Studies 

 The preparation of some new coordination compounds for nikel (II), manganese (II), copper (II), cobalt (II)and mercury (II), with ligand obtained from Benzoinand2-amino pyridine.The ligand[6-(2-hydroxy-1,2-diphenylethylideneamino)pyridin-3-ylium)](L) was made from reactin ethanol with metal salts in (1:1)(metal : ligand)ratio.[MLCl] was the inclusive formula of the complexes where M= Mn(II),Co(II),Ni(II),Cu(II) and Hg(II). Metal analysis by electronic spectra, atomic absorption ,infrared spectra, 1H&13C-NMR(only ligand)spectral studies, magnetic moment and molar conductance measurements used to describe the compounds.The determinations indicated that the ligand coordinates with the metal (II) ion in neutral tridentate manner th

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Publication Date
Thu Dec 31 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE: SYNTHESISAND STUDY OF THE COMPLEXES OF: N-(3,4,5-TRIMETHOXY PHENYL)-N- BENZOYL THIOUREA (TMPBT) WITH A NUMBER OF TRANSITION METALS AND THEIR INDUSTRIAL AND MEDICAL IMPORTANCE

This paper performance for preparation and identification of six new complexes of a number of transition metals Cr (lII), Mn (I1), Fe (l), Co (II), Ni (I1), Cu (Il) with: N - (3,4,5-Trimethoxy phenyl-N - benzoyl Thiourea (TMPBT) as a bidentet ligand. The prepared complexes have been characterized, identified on the basis of elemental analysis (C.H.N), atomic absorption, molar conductivity, molar-ratio ,pH effect study, I. Rand UV spectra studies. The complexes have the structural formula ML2X3 for Cr (III), Fe (III), and ML2X2 for Mn (II), Ni (II), and MLX2 for Co (Il) , Cu (Il).

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Publication Date
Fri Apr 01 2011
Journal Name
Chinese Chemical Letters
Extraction of cobalt(II) from aqueous solution by N,N′-carbonyl difatty amides

The development of economic and environmentally friendly extractants to recover cobalt metal is required due to the increasing demand for this metal. In this study, solvent extraction of Co(II) from aqueous solution using a mixture of N,N0-carbonyl difatty amides (CDFAs) synthesised from palm oil as the extractant was carried out. The effects of various parameters such as acid, contact time, extractant concentration, metal ion concentration and stripping agent and the separation of Co(II) from other metal ions such as Fe(II), Ni(II), Zn(III) and Cd(II) were investigated. It was found that the extraction of Co(II) into the organic phase involved the formation of 1:1 complexes. Co(II) was successfully separated from commonly associated metal

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