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Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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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.

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Publication Date
Thu Mar 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
The Role of Electronic Customer Trust Building Tools On Excellent Performance An analytical study of the opinions of a sample of individuals in the administrative and leadership positions in the Northern Cement Company
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The current study aims to overcome the conflicts facing the company in its way of staying and continuing to maintain its performance excellent in light of the intense competition, which made it seek to find strong ways and links with its customers through electronic communication using electronic platforms, and this put confidence and safety in The place of suspicion and fear of not fulfilling credibility or violating the privacy, so this research comes to answer about the question:  “Can the company achieve an excellent performance by relying on the customer's electronic confidence?”.

The study followed the descriptive and analytical approaches by providing a virtual model and testing the zero hypotheses, which stipulat

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Publication Date
Sat Aug 16 2025
Journal Name
Journal Of Physical Education
The Effect of Inclusion Style Using Electronic Device On Learning Front and Side Movement in Squash For Beginners Aged 13 – 15 Years Old
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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Advanced Study of Promoted Pt /SAPO-11 Catalyst for Hydroisomerization of the n-Decane Model and Lube Oil
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SAPO-11 is synthesized from silicoaluminophosphate in the presence of di-n-propylamine as a template. The results show that the sample obtained has good crystallinity, 396m2/g BET surface area, and 0.35 cm3/g pore volume. The hydroisomerization activity of (0.25)Pt (1)Zr (0.5)W/SAPO-11 catalyst was determined using n-decane and base oil. All hydroisomerization experiments of n-decane were achieved at a fixed bed plug flow reactor at a temperature range of 200-275°C and  LHSV 0.5-2h-1.  The results show that the n-decane conversion increases with increasing temperature and decreasing LHSV, the maximum conversion of 66.7 % was achieved at temperature 275°C and LHSV of 0.5 h-1. Meanwhile, the same catalyst was used to improve base oil spec

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Advanced Study of Promoted Pt /SAPO-11 Catalyst for Hydroisomerization of the n-Decane Model and Lube Oil
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   SAPO-11 is synthesized from silicoaluminophosphate in the presence of di-n-propylamine as a template. The results show that the sample obtained has good crystallinity, 396m2/g BET surface area, and 0.35 cm3/g pore volume. The hydroisomerization activity of (0.25)Pt (1)Zr (0.5)W/SAPO-11 catalyst was determined using n-decane and base oil. All hydroisomerization experiments of n-decane were achieved at a fixed bed plug flow reactor at a temperature range of 200-275°C and  LHSV 0.5-2h-1.  The results show that the n-decane conversion increases with increasing temperature and decreasing LHSV, the maximum conversion of 66.7 % was achieved at temperature 275°C and LHSV of 0.5 h-1

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Engineering And Applied Sciences
Effect Of Aluminum On The Structural, Optical, Electrical And Photovoltaic Properties Of ZnSe/n-Si Heterojunction Solar Cell
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Aluminum doped zinc selenide ZnSe/n-Si thin films of (250∓20 nm) thickness with (0.01, 0.02 and 0.03), are depositing on the two type of substrate (glass and n-Si) to manufacture (ZnSe/n-Si) solar cell through using thermal vacuum evaporation procedure. physical and optoelectronic properties were examined for the samples. X-Ray and AFM techniques are using to study the structure properties. The energy band gap of as-deposited ZnSe thin films for changed dopant ratio were ranging from (2.6-2.68 eV). The results of Hall effect show that pure and doping films were (p-type), and the concentration carriers and the carriers mobility increases with increase Al-dopant ratio. The (C-V) have shown that the heterojunction were of abrupt type. In add

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Inelastic magnetic electron scattering M1 form factors in Ca-48 (M3Y fitting parameters consideration)
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Inelastic magnetic electron scattering M1 at Ex =10.23 MeV form factors in Ca-48 have been investigated. The fp shell model space with four orbits and eight neutrons have been considered and FPD6 has been selected between 32 model space effective interactions to generates the model space vectors for the M1 transition with excitation energy Ex =10.23 MeV and for constructing OBDM. Discarded space (core and higher configuration orbits) has been included through the first order perturbation theory to couple the partice-hole pair of excitation in the calculation of the total M1 form factor and regarding the realistic interaction M3Y as a core polarization interaction with six sets of fitting parameters. Finally the theoretical calculations h

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Publication Date
Tue May 31 2022
Journal Name
Journal Of Positive School Psychology
Investigating Ideologies of Women Empowerment in Amy Poehler`s Moxie (2021): A Critical Stylistic Approach
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Publication Date
Sat Aug 12 2023
Journal Name
Southern African Linguistics And Applied Language Studies
Linguistic Deviations in Joseph Conrad&#39;s &#39;Heart of Darkness&#39;: A Pragmatic Perspective
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APDBN Rashid, Southern African Linguistics and Applied Language Studies, 2023

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Association of Glutathione–S-Transferase (GSTP1) Genetic Polymorphism in Iraqi Patients with Diabetes Mellitus Type2
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Glutathione S-transferases (GSTs) are enzymes that included, in a more range of detoxifying reactions by conjugation of glutathione, to electrophilic material. Polymorphisms n the genes that responsible of GSTs affect, the function of the GSTs. GSTs play an active role in protection of cell against oxidative stress mechanism. Polymorphisms of GSTP1 at codon 105 amino acids forms GSTP1 important site for bind of hydrophobic electrophiles and the substitution of Ile/Val affect substrate specially catalytic activity of the enzyme and may correlate with reach to different diseases in human like diabetes mellitus type2 disease. Correlation between these polymorphisms and changes in the parameters file of diabetic patients has also bee

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
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