Preferred Language
Articles
/
HRYeyogBVTCNdQwCR4I1
Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
...Show More Authors

Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S0, S1 and T1 were also assessed using additional magnetic criteria including nucleus-independent chemical shifts (NICS) and magnetic susceptibilities calculated at several levels of theory, the highest of which were CCSDT-GIAO/cc-pVTZ for S0 and CASSCF(22,16)-GIAO/aug-cc-pVQZ for S1 and T1. The results strongly suggest that: 1) the S0 electronic ground state of S2N2 is aromatic but less so than the electronic ground state of benzene; 2) S1 is profoundly antiaromatic, to an extent that removes any bonding interactions that would keep the atoms together; and 3) T1 is also antiaromatic, but its antiaromaticity is more moderate and similar to that observed in the electronic ground state of square cyclobutadiene. S2N2 is the first example of an inorganic ring for which theory predicts substantial changes in aromaticity upon vertical transition from the ground state to the first singlet excited or lowest triplet electronic states.

Scopus Clarivate Crossref
View Publication
Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Synthesis and characterization of ligands derived 2-hydroxy-1- naphthaldehyde and their complexes with divalent metal ions (Mn+2, Fe+2, Ni +2)
...Show More Authors

In this work, Schiff base ligands L1: N, N-bis (2-hydroxy-1-naphthaldehyde) hydrazine, L2: N, N-bis (salicylidene) hydrazine, and L3:N –salicylidene- hydrazine were synthesized by condensation reaction. The prepared ligands were reacted with specific divalent metal ions such as (Mn2+, Fe2+, Ni2+) to prepare their complexes. The ligands and complexes were characterized by C.H.N, FT-IR, UV-Vis, solubility, melting point and magnetic susceptibility measurements. The results show that the ligands of complexes (Mn2+, Fe2+) have octahedral geometry while the ligands of complexes (Ni2+) have tetrahedral geometry.

View Publication Preview PDF
Crossref (1)
Crossref
Publication Date
Mon May 11 2020
Journal Name
Baghdad Science Journal
A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]
...Show More Authors

Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated

... Show More
View Publication Preview PDF
Scopus (8)
Crossref (3)
Scopus Clarivate Crossref
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
...Show More Authors

Publication Date
Sat Sep 01 2012
Journal Name
Australian Journal Of Basic And Applied Sciences
Electrochemical interferences of Mn<sup>2+</sup> with Hg<sup>2+</sup>, Cd<sup>2+</sup> and Cu<sup>2+</sup> at different modified GCE
...Show More Authors

Glassy carbon electrode (GCE) was modified with carbon nanotubes CNT and C60 by attachment and solution evaporation techniques, respectively. CNT/Li+/GCE and C60/Li+/GCE were prepared by modifying CNT/GCE and C60/GCE in Li+ solution via cyclic voltammetry (CV) potential cycling. The sensing characteristics of the modified film electrodes, demonstrated in this study for interference of Mn2+ in different heavy metals ion esp. Hg2+, Cd2+ and Cu2+. The interfering effect was investigated that exert positive interference on the redox peaks of Mn2+. The modification of GCE with nano materials and Li+ act an enhancement for the redox current peaks to observe the effect of interference for Mn2+ in 1:1 ratio with different heavy metals ion.

Scopus (3)
Scopus
Publication Date
Wed Aug 10 2016
Journal Name
Al-nahrain
Synthesis and characterization of some Anti-bactrial Active Transition Metal Complexes of N-12-(2-phenyl hydrazinyl) phenyl [ benzothiohydrazide
...Show More Authors

Publication Date
Tue Jan 20 2026
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization and Dyeing Performance of Co(II), Ni(II), Cu(II) and Zn(II) Complexes with (E)-4-Chloro-N-(2-(Dimethylamino)Ethyl)-5-((8-Hydroxyquinolin-5-yl)Diazenyl)-2-Methoxybenzamide
...Show More Authors

The (E)-4-chloro-N-(2-(dimethylamino)ethyl)-5-((8-hydroxy quinolin-5-yl)diazenyl)-2-methoxybenzamide azo ligand (L) has been synthesized through the reaction of diazonium salt for 5-amino-4-chloro-N-(2-(dimethylamino) ethyl)-2-methoxybenzamide with 8-hydroxyquinoline and identified azo ligand (L) using spectroscopic studies (FTIR, UV-Vis, 1H and 13CNMR, mass), and micro-elemental analysis (C.H.N). Metal chelates of Co(II), Ni(II), Cu(II), as well as Zn(II) have been completed as well as characterized using mass spectra, flame atomic absorption, elemental analysis (C.H.N), infrared, UV-Vis spectroscopy, as well as conductivity, magnetic measurements. The metal-to-ligand ratio in all complexes, as determined by analytical data, was 1:2 and ex

... Show More
Publication Date
Tue Feb 01 2022
Journal Name
Materials Chemistry And Physics
Structural, surface electronic bonding, optical, and mechanical features of sputtering deposited CrNiN coatings with Si and Al additives
...Show More Authors

View Publication
Scopus (9)
Crossref (10)
Scopus Clarivate Crossref
Publication Date
Thu May 28 2020
Journal Name
Iraqi Journal Of Science
The Association Between IL-2 Gene (RS2069763 (Single Nucleotide Polymorphism and Type 2 Diabetes Mellitus in Iraqi Patients
...Show More Authors

This research attempts to find the association between single nucleotide polymorphism (SNP) of IL2+166 gene (rs2069763) and type 2 diabetes mellitus (T2DM) in a sample of Iraqi patients. A total of 44 patients and 55 apparently healthy volunteers were genotyped for the SNP using polymerase chain reaction test. Three genotypes (GG, GT, and TT) corresponding to two alleles (G and T) were found to have SNP. Both study groups’ genotypes had a good agreement for the analysis of Hardy-Weinberg Equilibrium. The results revealed increased frequencies between the observed and expected GG and TT genotypes and IL2+166 SNP T allele in T2DM  patients (40.9 vs. 40.0 %; OR = 1.04; 95% CI, 0.47 - 2.31), whereas the values in the control group were

... Show More
Scopus (2)
Crossref (1)
Scopus Crossref
Publication Date
Wed May 01 2019
Journal Name
Research Journal Of Chemistry And Environment
Synthesis and Characterization of New Complexes of 2- (Benzo[d]Thiazol-2-ylAmino)-2-(5-Chloro-2-Hydroxy Phenyl) Acetonitrile Ligand with Some Divalent Transition Metal Ions
...Show More Authors

A series of metal ion complexes of some divalent transition metal ions having the general composition [ML2Cl2]nH2O with 2-(benzo[d]thiazol-2-ylamino)-2- (5-chloro-2-hydroxy phenyl) acetonitrile ligand has been prepared from 5-chloro-2-hydroxy-benzaldehyde and benzo[d]thiazol-2-amine. Existence of cyanide as potassium cyanide in acidic medium was considered, characterized by elemental chemical analysis, conductance of molarity, magnetic susceptibility measurements, FTIR electronic spectral studies and mole ratio method. FTIR indicates the participation of amino and acetonitrile nitrogen which is coordinated with the central metal ion.

Publication Date
Fri Sep 21 2018
Journal Name
Materials Research Express
Geometries, electronic properties and stability of molybdenum and tungsten nitrides low-index surfaces
...Show More Authors

Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i

... Show More
View Publication
Scopus (17)
Crossref (13)
Scopus Clarivate Crossref