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.
The study aims to reveal the degree of application of the alternative evaluation strategy in social studies in public education in the Kingdom of Saudi Arabia. It also aims to identify the opinions of experts on how to implement this. The study adopted the mixed methodology, which represented in the descriptive-analytical method, and qualitative methods through the grounded theory. The study used two tools namely: a questionnaire for assessments of social studies teachers and semi-structured interview questions. The results of the study showed a medium degree of appreciation for the application of alternative evaluation strategies by social studies teachers in general education with an average of (2.28). The results also showed that ther
... Show MoreAbstract
Research aims : The aim of the research is to evaluate the reality of the inspection teams' work in the health institutions belonging to Dhi-Qar health office .
Purpose: This research seeks to present a point of view based on knowing the extent of health service quality in Dhi-Qar governorate and discover the role of the inspection teams in enhancing the health service.
Design / Methodology/ Approach: The experimental method has been used and the questionnaire has also been used to collect data in order to develop a reliable and correct measurement model for the research's variables . The research's hypotheses have been tested through using some statistical treat
... Show MoreThe current research included (the evaluation of Information Security Management System on according to international standard (ISO / IEC 27001: 2013) in Iraqi Commission for Computers and Informatics), for the development of an administrative system for information security is considered a priority in the present day, and in the light of the organizations dependence on computers and information technology in work and communication with others. The international legitimacy (represented by the International Organization for standardization (ISO)) remains the basis for matching and commitment and the importance of the application of information Security Management System accordi
... Show MoreThe field of graphic design has witnessed a unique, unique form transformed in its construction and installation and superior to systems through its creation of foundational data for design ideas with functional aesthetics and utilitarianism and effective and moving formulation in light of modern trends and what globalization has brought about in terms of openness to the outside world and the processes of communication and communication with the international community through graphic design. Based on the above, this study marked (Aesthetics of the Design Idea and its Communication Role in the Graphic Outcome) comes to clarify the topic through three chapters, including the first chapter, which was devoted to the research methodology, th
... Show MoreThe research addresses the questioning of political loads in a cinematic model from the films of the author (David Abdel Sayed), who has been busy throughout his films in criticizing political power, where he presented protests visions her body the artistic composition of cinematic means of expression through artistic treatments that facilitate the representations of modernity in contemporary cinematic trends, and by this Several contemporary cinematic criticism is an example of a thinker cinematographer who presents his critical thesis on power politics through the composition of the film (material - form - expression). The research consisted of four chapters. The first was a methodological framework that included the research problem o
... Show MoreDiversity of the aspects of analyzing a specific linguistic issue is considered to be a
familiar phenomenon in learning Arabic in which – at different levels- various linguistic
aspects and phases – sometimes – are involved in a linguistic issue . In this paper , the
problematic issues during linguistic analysis are taken into an account. The Holy Quran
interpretation books include many Quranic expressions which have a lot of meaning described
by different interpreters , from them this paper has selected only one expression ( = كفاتا
receptacle ) from the verse "Have we not made the earth a receptacle " ( Al- Mursalat verse 25
) , this paper believes that this expression is sufficient display the interpret
Nano-structural of vanadium pentoxide (V2O5) thin films were
deposited by chemical spray pyrolysis technique (CSPT). Nd and Ce
doped vanadium oxide films were prepared, adding Neodymium
chloride (NdCl3) and ceric sulfate (Ce(SO4)2) of 3% in separate
solution. These precursor solutions were used to deposit un-doped
V2O5 and doped with Nd and Ce films on the p-type Si (111) and
glass substrate at 250°C. The structural, optical and electrical
properties were investigated. The X-ray diffraction study revealed a
polycrystalline nature of the orthorhombic structure with the
preferred orientation of (010) with nano-grains. Atomic force
microscopy (AFM) was used to characterize the morphology of the
films. Un-do