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Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 05 was used to investigate the geometrical structure of SnO2 cluster nanostructures and the nitrogen molecule. Spectroscopic analysis of the force constant, IR, Raman scattering and reduced masses as a function of frequencies had been investigated and compared to the experimental value of longitudinal optical (LO) modes of 690[Formula: see text]cm[Formula: see text] for SnO2 and 1600[Formula: see text]cm[Formula: see text] for NO2.

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Publication Date
Sat Jan 01 2022
Journal Name
1st Samarra International Conference For Pure And Applied Sciences (sicps2021): Sicps2021
Consequences for the groups 𝒮𝓛(2,𝒰), 𝒰 = 23 and 29
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Publication Date
Thu Apr 08 2021
Journal Name
Journal Of Interdisciplinary Mathematics
The F-composition operator on Hardy space ℍ<sup>2</sup>
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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of Salivary Lactoferrin and pH Levels and Their Correlation with Gingivitis and Severity of Chronic Periodontitis (Part: 2)
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Background: Periodontal diseases are bacterial infections of the gingiva, bone and attachment fibers that support the teeth and hold them in the jaw. Lactoferrin is a multifunctional glycoprotein and it is the main component of neutrophil polymorphonuclear leukocytes that activated during inflammatory processes such as Periodontal diseases Aims of the study: Determine the salivary levels of Lactoferrin and pH and their correlations with clinical periodontal parameters(Plaque Index , Gingival Index , Bleeding on Probing , Probing Pocket Depth , and Clinical Attachment Level ) and the correlation between Lactoferrin with potential of hydrogen ion (PH) ,flow rate and α-amylase of study groups that consisted of patients had gingivitis and pa

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Publication Date
Sun Jan 01 2012
Journal Name
Chemistry And Materials Research
Synthesis ,characterization and antibacterial activity of mixed ligand complexes of some metals with 1-nitroso-2-naphthol and Lphenylalanine
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation, Characterization and Biological Evaluation of some Lanthanide (ΙΙΙ) ions Complexes with 3-(1-methyl-2-benzimidazolylazo)-Tyrosine
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A series of lanthanide metal (???) complexes have been prepared from the new azo ligand, 3-(1-methyl-2-benzimidazolylazo)-Tyrosine (MBT). The structural feature were confirmed on the basis of their elemental analysis, metal content, molar conductance, magnetic measurement, FTIR, 1 HNMR and UV-Vis spectra studies. The isolated complexes were found to have a mole ratio (1:2) (metal:ligand) stoichiometry with the general formula [Ln(MBT)2]Cl (Ln(???) = La, Ce, Pr, Nd, Sm, Eu and Gd). The chelates were found to have octahedral structures. The FTIR spectra shows that the ligand (MBT) is coordinated to lanthanide ions as a N, N, O-tridentate anion via benzimidazole nitrogen, azo nitrogen and oxygen of hydroxyl after deprotonation. Com

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Publication Date
Thu Oct 08 2015
Journal Name
Journal Of Kerbala University
Synthesis, Spectroscopic and Biological Studies of some metal ions complexes with 1-Phenyl-3-pyridin-2-ylmethyl-thiourea
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حضر الليكاند (L) 1-فنيل-3-بردين-2-يل مثيل-ثايويوريا من تفاعل 2-أمينو مثيل بردين مع فنيل ايزوثايوسيانيت وبنسبة 1: 1 وشخص الليكاند بواسطة التحليل الدقيق للعناصر (C, H, N), الأشعة تحت الحمراء، الأشعة فوق البنفسجية–المرئية وطيف الرنين النووي المغناطيسي كما حضرت وشخصت معقدات أملاح بعض ايونات العناصر الثنائية التكافؤ (Co, Ni, Cu, Cd and Hg). استخدمت تقنية الأشعة تحت الحمراء، الأشعه فوق البنفسجية-المرئية, التوصيلية الكهربائية و الا

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Publication Date
Sun Jun 02 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of some Mixed Ligand Complexes Containing (8-hydroxyquinoline) and (2 - picoline) with some Metal Ions
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Complexes of some metal ions ( Mn(I? ) , Co(??) , Ni(??) ,Cu (??) , Zn(I?) , Cd (??) , and Hg(??) ) with 8-hydroxyquinoline (Oxine) and 2- Picoline (2-pic ) have been synthesized and characterized on the basis of their FT-IR. and Uv-visible spectroscopy ,atomic absorption molar conductivity measurements and magnetic susceptibility ,from the results obtained the following general formula has been given for prepared complexes [M (oxine)2 (2-pic)2]where M = M(??) = Mn , Co , Ni , Cu , Zn , Cd , Hg(oxine)- = ionic ligand 8-hydroxyquinolin (oxinato)(2- pic) = 2- picoline

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Publication Date
Tue Jul 13 2010
Journal Name
Journal Of Kerbala University
Synthesis and Characterization of Fe(II),Cd(II),Hg(II) and Ag (I) complexes with 2-Thiotolylurea Ligand
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Complexes reaction of Fe+2, Cd+2, Hg+2 and Ag+ with the 2-thiotolylurea were prepared in ethanolic medium with the (1:1) M:L ratio yielded a series of neutral complexes. The prepared complexes were characterized using flame atomic absorption, micoelemental analysis (C.H.N), chloride content (Mohr Method) , FT.IR and UV-Vis spectroscopic, as well as magnetic susceptibility and conductivity measurement. From the above data, the proposed molecular structure for Fe+2, Cd+2 and Hg+2 complexes are tetrahedral geometry while Ag+ complex is trigonal structure.

Publication Date
Sun Jan 01 2017
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of a New Some Complexes with N-Pyridin-2-Ylmethyl-Benzene-1, 2Diamine
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Publication Date
Thu Sep 16 2010
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 1, 2 bis-(ortho amino phenyl thiol)-ethane.
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