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 integration of AI technologies is revolutionizing various aspects of the apparel and textile industry, from design and manufacturing to customer experience and sustainability. Through the use of artificial intelligence algorithms, workers in the apparel and textile industry can take advantage of a wealth of opportunities for innovation, efficiency and creativity.
The research aims to display the enormous potential of artificial intelligence in the clothing and textile industry through published articles related to the title of the research using the Google Scholar search engine. The research contributes to the development of the cultural thought of researchers, designers, merchants and the consumer with the importance of integ
The present study aims to test a range of hypotheses about the effectiveness of each of the theory of transactional leadership, and the theory of transformational leadership in the Egyptian environment, and to identify any of them are better able to predict the effectiveness of leadership. And after the effect will be to identify the quality of the relationship between the leader and the subordinate in leadership , and what is the role of transformational leadership dimensions influencing the effectiveness of leadership. The field study was conducted on a sample of companies' public and private sector and the government in Egypt. The results of the study resulted in experimental that transacti
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Abstract
The aim of the research is to clarify the requirements of the qualification of the external auditor in Iraq and the extent of their impact on the quality of the professional performance of the audit process. The research was based on analyzing the results of the questionnaire prepared for the impact of qualifications on the quality of professional performance. The researcher has reached a number of conclusions, the most important of which is that a highly qualified and unethical auditor has a greater negative impact on the quality of professional performance than those with low qualifications. The most important recommendations of the research were the need to pay
... Show MoreThe research seeks to identify the impact of fraud detection skills in the settlement of compensatory claims for the fire and accident insurance portfolio and the reflection of these skills in preventing and reducing the payment of undue compensation to some who seek profit and enrichment at the expense of the insurance contract. And compensatory claims in the portfolio of fire and accident insurance in the two research companies, which show the effect and positive return of the detection skills and settlement of the compensation on the amount of actual compensation against the claims inflated by some of the insured, The research sample consisted of (70) respondents from a community size (85) individuals between the director and assistan
... Show MoreThe provision of electric power is necessary for the advancement of the country's economy. It is the main engine of the economy and its various activities. It is an indicator of social welfare and it is considered as the basic pillars for achieving sustainable development (economic, social, environmental and institutional) by raising the levels of performance and meeting local needs. The problem of research was the absence of a program to audit the performance of the electricity sector contributes to ensure the application of sustainable development. The research was based on the hypothesis that the preparation of a proposed program to audit the performance of the electricity sector contributes to the achievement of The researchers sough
... Show MoreDue to the developments taking place in the field of communications, informatics systems and knowledge management in the current century, and the obligations and burdens imposed on the business organization to keep pace with these developments, the traditional methods of administrative decision-making are no longer feasible, as recent trends have emerged in management that focus on the need to rely on quantitative methods such as operations research.. The latter is one of the results of World War II, which appeared for the first time in Britain to manage war operations. The first method used in this field is the linear programming method. The use of operations research has developed greatly in the past years, and the methods of analysis in
... Show MoreDealing with this study to find a link principle in the construction of the system and disorder to the promise of the principles and concepts of intellectual and philosophical form and content in the act of interior design of the halls education in the Ministry of Labor and Social Affairs , which leads to a reaction design objective and functionally and to increase the strength of the effect on users of the coaches and trainers . As it informs the side cognitive and developmental study of the design of the interior spaces . So it was the goal of research in the detection of the nature of the system and disorder with Focus indicators and the type of regulations and privacy and what constitutes the framework of knowledge in order to explai
... Show MoreThe acceptance sampling plans for generalized exponential distribution, when life time experiment is truncated at a pre-determined time are provided in this article. The two parameters (α, λ), (Scale parameters and Shape parameters) are estimated by LSE, WLSE and the Best Estimator’s for various samples sizes are used to find the ratio of true mean time to a pre-determined, and are used to find the smallest possible sample size required to ensure the producer’s risks, with a pre-fixed probability (1 - P*). The result of estimations and of sampling plans is provided in tables.
Key words: Generalized Exponential Distribution, Acceptance Sampling Plan, and Consumer’s and Producer Risks
... Show MoreObjective: Evaluation the national standards for exposure to chemical materials and dusts in The State
Company for Drugs Industry in Samarra.
Methodology: A descriptive evaluation design is employed through the present study from 25th May 2011
to 30th November 2011 in order to evaluate the national standards for exposure chemical materials and dusts
in The State Company for Drugs Industry in Samarra. A purposive (non-probability) sample is selected for the
study which includes (110) workers from the State Company for Drugs Industry in Samarra. Data were
gathered through the workers` interviewed according to the nature of work that they perform. The evaluation
questionnaire comprised of three parts which include the w