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 purpose of this research shed light on the analysis of the relationship between training needs and organizational commitment and the role of a variable contract psychological, and start search of a dilemma thought provoking fundamental questions revolve around the search was the answer to all those questions of tricks theoretical framework to the variables of research first and test models of the relationship and impact secondly During six hypotheses major, The objective of the research the impact of the factors that affect training needs in organizational commitment center the psychological contract, and applied research on a sample of 100 individuals working in the engineering department and maintenance at the D
... Show MoreThe importance of research and study of classical Persian literature is not overlooked. So far, there have been many studies in this area. But there are still some things that need more research. Persian grammar is one of the most important branches of Persian literature. This section has always been converted at different times. One of the issues that has been neglected in the studies of classical literature is the study of the technical tales of past and past poetry. These texts can be studied from different perspectives. Because Persian is a mixed language, it is possible to combine language terms with each other or to add prefixes and suffixes to express new concepts. They can be used by exam
... Show MoreBreast cancer is one of the most important malignant diseases all over the world. The incidence of breast cancer is increasing around the world and it is still the leading cause of cancer mortality An Approximately 1.3 million new cases were diagnosed worldwide last year. With areas rising increasing, risk factors for breast cancer including obesity, early menarche, alcohol and smoking, environmental contamination and reduced or late birth rates become more prevalent. In Iraq, breast cancer ranks first among types of cancers diagnosed in women. This study was conducted on one hundred twenty women with breast cancer that was evaluated and investigated for the possible role of the risk factors on the development of breast cancer in females. T
... Show MoreThe study aimed to identify the importance of time in the Faculties of Physical Education and Sports Sciences atthe University of Baghdad, as well as to identify the relationship between time management and the level of staff functionalperformance. The research population consisted of the staff members who work in the Faculties of Physical Education andSports Sciences for Girls in Al-Jadriya for the academic year 2017-2018. A random sample of 50 staff members from eachfaculty were selected, that is the total number was (100) staff members. The researchers identified the concept of timemanagement and functional performance, after that a questionnaire consisting of (39) statements and (6) parts presented to aspecialized group of experts. The
... Show MoreThe study aimed to identify the importance of time in the Faculties of Physical Education and Sports Sciences at the University of Baghdad, as well as to identify the relationship between time management and the level of staff functional performance. The research population consisted of the staff members who work in the Faculties of Physical Education and Sports Sciences for Girls in Al-Jadriya for the academic year 2017-2018. A random sample of 50 staff members from each faculty were selected, that is the total number was (100) staff members. The researchers identified the concept of time management and functional performance, after that a questionnaire consisting of (39) statements and (6) parts presented to a specialized group of experts
... Show MoreToday, more than ever before, the business organizations’ initiatives should seek to design themselves and delivery them to the environment because of its change, and the increasing of uncertainties and the growing opportunities. What is required by the business organizations is that to adopt good approaches to stimulate the modern thinking and non traditional thinking and exploit the valued concepts and overcome the old thinking. Substantially, the scenario planning is the art of thinking about what is unexpected.
Therefore the research’s problem is reflected to answer the following questions:
- What
The research aims to identify the effect of using the strategy of Roundhouse on the achievement of fourth-grade students of computer and their Attitudes towards it. The research sample consisted of (61) fourth-grade secondary school students distributed into the experimental group consisted of (31) students study computer according to the Roundhouse strategy, and the control group consisted of (30) students follow the traditional method. The researcher designed an achievement test consisting of (30) items of multiple choice. To measure the attitudes of students towards the computer, a questionnaire of (32) paragraphs with three alternatives was designed by the researcher. The results showed that there is a statistically significant diffe
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Ferrite with the general formula CuLayFe2-yO4 (where y=0.02, 0.04, 0.06, 0.08 and 0.1), were prepared by standard ceramic technique. The main cubic spinel structure phase for all samples was confirmed by x-ray diffraction patterns with the appearance of small amount of secondary phases. The lattice parameter results were 8.285-8.348 Å. X-ray density increased with La addition and showed values between 5.5826 – 5.7461gm/cm3. The Atomic Force Microscopy (AFM) showed that the average grain size was decreasing with the increase in La concentration. The Hall coefficient was found to be positive. It de |
A numerical investigation has been performed to examine the effect of fluorine concentration on the chain reaction mechanisms and parameters of hydrogen fluoride (HF) chemical laser. The practical difficulties associated with this type of lasers impose that an alternative route might be quite useful. Thus, particular attention was paid to develop a computer program to investigate various processes. The results of this computer simulation program proved their credibility when compared with the little published data. This computer program is called Reaction Rate Simulation Model (RRSM). An entirely new approach to emulate the reaction mechanisms has been followed. The effectiveness of reaction rates in the processes of HF lase
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