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.
This study aimed to assess orthodontic postgraduate students’ use of social media during the COVID-19 lockdown. Ninety-four postgraduate students (67 master’s students and 27 doctoral students) were enrolled in the study and asked to fill in an online questionnaire by answering questions regarding their use of social media during the COVID-19 lockdown. The frequency distributions and percentages were calculated using SPSS software. The results showed that 99% of the students used social media. The most frequently used type of social media was Facebook, 94%, followed by YouTube, 78%, and Instagram, 65%, while Twitter and Linkedin were used less, and no one used Blogger. About 63% of the students used elements of social media to l
... Show MoreTherapeutic contact lenses TCLs is an approach used to enhance corneal residence time and reduce frequent instillation, which is a problem with eye drops. The problem with CLs is loading of hydrophobic drugs. In this research the CLs were prepared with molecular imprinting MI to enhance the loading of itraconazole, which is used as antifungal drug for fungal keratitis. CLs using different concentration of hydroxyethyl methacrylate HEMA and methacrylic acid MAA were prepared with and without MI using PEGDA (25 μL) and AIBN (37 mg) as crosslinker and initiator respectively. All the prepared CLs were clear and have good folding endurance. MICLs had significantly higher drug loading compared to conventional CLs. The release of i
... Show MoreIn this study we focused on the determination of influence the novel synthesized thiosemicarbazide derivative "2-(2-hydroxy-3-methoxybenzylidene) hydrazinecarbothioamide" (HMHC) influenced the corrosion inhibition of mild steel (MS) in a 1.0 M hydrochloric acid acidic solution.This is in an effort to preserve the metal material by maintaining it from corrosion.The synthesized inhibitor was characterized using elemental analysis, and NMR-spectroscopy. Then the corrosion inhibition capability of (HMHC) was studied on mild steel in an acidic medium by weight loss technique within variables [temperature, inhibitor concentration, and time]. The immersion periods were [1:00, 3:00, 5:00, 10:00, 24:00, and 72:00] hours and the tem
... Show MoreCorruption is a phenomenon that exists in all times and places, they appear in the developing countries and in developed countries, and in all political systems. And its repercussions and economic repercussions on the society in which it is rampant, and lead to the undermining of economic development and obstruction, is also working on increasing poverty and unemployment, as well as its role in the worsening of social problems, and political instability. And corruption is deviant behavior is illegal and contrary to the teachings of the religious and moral values. The emergence of this phenomenon is due to several reasons, including political, economic, social and cultura
... Show MoreIn this experimental and numerical analysis, three varieties of under-reamed piles comprising one bulb were used. The location of the bulb changes from pile to pile, as it is found at the bottom, center, and top of the pile, respectively.
The Mediating Role of Cobit 2019 in Managing the Relationship Between Qualitative Characteristics of Accounting Information and Information Asymmetry