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Spherical Aromaticity of Tetrahedral Pnictogens Through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding

This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+. The NBO analysis attributed the aromaticity in the above molecules to the residual density of the overlapping σ-bonding orbitals. So, the aromaticity in these molecules is unlike the classical aromaticity that is associated with electron delocalization. Scanning 1D σiso(r) variation along E−E bonds indicated a lowering in the shielding trend from N to Bi cages. The 3D results showed a similar decrease in the relative volumetric diffusion of the magnetic activity, whereas the volumetric ratio of V1ppm/V2ppm is almost constant for all the E4 cages.

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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

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
Wed Nov 20 2024
Journal Name
Mustansiria Dental Journal
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Publication Date
Tue Aug 31 2021
Journal Name
Iraqi Journal Of Science
Association of Serum Urotensin-II Levels with Insulin Resistance and Endothelin-I in Type-II Diabetes Mellitus Patients

     Urotensin-II (UII), a pluripotent vasoactive cyclic peptide, exhibits the progression of cardiovascular diseases and the glucose metabolic disorder of insulin resistance. Type 2 Diabetes Mellitus (T2DM) is entirely associated with insulin resistance. This study aimed to demonstrate the association of UII with insulin resistance in diabetic and non-diabetic subjects. A total of 73 male and female subjects aged 40-60 years were recruited in this case-control study. They included 35 non- diabetic subjects with a body mass index of (BMI) ≤ 25 and 38 patients with Diabetes Mellitus and BMI ≥ 25. UII levels were assessed beside other vasoactive and clinical parameters.     The results re

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Association of Endothelin-I and A symmetric Dimethylarginine Levels with Insulin Resistance in Type-2 Diabetes Mellitus Patients

Endothelin-I (ET-I) is one of the potent vasoconstrictors secreted from endothelial cells when needed. Many studies revealed the elevation of serum ET-I with human diabetes and microangiopathies. Since insulin resistance is a case of mixed diabetic and pre-diabetic cases, many risk factors beyond obesity and inflammation are proposed. The current study aims to demonstrate the association between serum ET-I and asymmetric dimethylarginine (ADMA) and insulin resistance in type 2 diabetes mellitus (T2DM). Sera of 73 subjects were enrolled currently (control= 35 subjects, and 38 with T2DM for more than 7 years), aged (40-60) years old, with distinct body mass index (BMI) ≤ 25 for control volunteers and (BMI) ≥ 25 for obesity and diabetes

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Publication Date
Thu Nov 09 2023
Journal Name
Biomedicine
Role of immunological and biochemical markers in bone turnover in type I diabetic patients in Karbala province, Iraq

Introduction & Aim: Long-term diabetes mellitus (DM) is known to have a deleterious impact on bone health, resulting in change in bone mineral density, bone turnover, and bone quality, all of which increase the risk of fractures. The aim of. this study was to link immunological and pro-inflammatory cytokine (I.L-6, I.L-1, and TNF-alpha) markers in patients.with type 1 diabetes to Their connection to bones formation (sPINP) and bone resorption parameters (sCTX).   Materials & Methods: This study included 80 patients suffering from T1DM in the age range of 20-45 years. The patients were assayed for their biochemical (Vitamin D and HbA1c), Immunological (IL-6, IL-1 and TNF-alpha) parameters, as well as bone formation and resor

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Studying the x- ray atomic Scattering form Factor and Nuclear Magnetic Shielding Constant for Be atom in its Excited state (1s2 2s 3s) and the Be - like ions

The division partitioning technique has been used to analyze the four electron systems into six-pairs electronic wave functions for ( for the Beryllium atom in its excited state (1s2 2s 3s ) and like ions ( B+1 ,C+2 ) using Hartree-Fock wave functions . The aim of this work is to study atomic scattering form factor f(s) for and nuclear magnetic shielding constant. The results are obtained numerically by using the computer software (Mathcad).

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Publication Date
Wed Nov 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of the effectiveness of coenzyme Q10 gel in management of patients with chronic periodontitis (I intra group comparison)

Background: Periodontal pathogens can induce free radicals over-formation and thus may cause collagen and periodontal destruction. Anti-oxidants are used as supplements to counteract the over production of free radicals in periodontal disease, that can reduce of collagen destruction. Coenzyme Q10 serves as an endogenous antioxidant, regenerates other antioxidants, stimulates cell growth, and inhibits cell death. Because it is an antioxidant, coenzyme Q10 has received much research attention associated with periodontal diseases. Perio Q gel may possibly be effective as a topical agent and as an adjunct to scaling& root planing in treatment of gingivitis and chronic periodontitis. Aim of study:Determine the periodontal health status in a foll

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Publication Date
Tue Apr 01 2014
Journal Name
International Journal Of Physics And Research (ijpr)
GAMMA RAY PROPERTIES FROM70As NUCLEUS

Multipole mixing ratios for gamma transition populated in from reaction have been studied by least square fitting method also transition strength ] for pure gamma transitions have been calculated taking into account the mean life time for these levels .

Publication Date
Tue Mar 24 2009
Journal Name
المؤتمر العلمي الثالث لكلية العلوم جامعة بغداد(24-26)اذار
Publication Date
Mon Sep 01 2008
Journal Name
Journal Of Economics And Administrative Sciences
حول توزيع الطلب خلال فترة الانتظار عند خضوع الطلب لتوزيع گاما وفترة الانتظار للتوزيع اللوغاريتمي الطبيعي (I)

سنقوم في هذا البحث باشتقاق توزيع الطلب خلال فترة الانتظار لنظام سيطرة على الخزين يخضع فيه الطلب لتوزيع گاما فيما يخضع وقت الانتظار للتوزيع اللوغايتمي الطبيعي، كما سيتم استخراج العزوم الأساسية لهذا المتغير ، الضرورية بدورها لاستخراج بعض مؤشرات النظام المذكور.

 

المصطلحات المستخدمة: التكامل المحيط، المستوي المركب، تكامل هانكيل، مستوى إعادة الطلب، الوقاية.

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