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.
What happened on the Iraq war in 2003 put the problematic about what can happen from a shift in the style of individual or collective in contemporary Iraqi art similar to what is known in the history of the modern art world.
It wanted the researcher to identify this dilemma in academic study looking for an explanation of this Alastfhamat from the entrance of the definitions shows laparoscopic destination, as it determines the address (b style in painting contemporary Aeraa before and after the war) was a comparative analysis, through a choice of two Iraqi artists who have production style known sets since before the war, in order to read the transformation that took place in art before and after their tactics, and in order to off
... Show MoreThe incorporation of safety characteristics into the traditional pavement structural design or in the functional evaluation of pavement condition has not been established yet. The design has focused on the structural capacity of the roadway so that the pavement can withstand specific level of repetitive loading over the design life. On the other hand, the surface texture condition was neither included in the AASHTO design procedure nor in the present serviceability index measurements.
The pavement surface course should provide adequate levels of friction and ride quality and maintain low levels of noise and roughness. Many transportation departments perform routine skid resistant testing, the type of equipment us
... Show MoreTechnologies of the theatre show elements get great transferring concerning the creative embodiment of its aesthetic elements including its raws, forms, parts and masses in an attempt to achieve the prin cipal expressive progress to embody the main theme of the idea and the intended subject .
This is within the criterion of supporting the way to deal with technologies (décor elements , lighting music tones vocal affects , fashion and makeup) that achieving the emagintional appropriate atmosbheres which the writer and the director of the theatre show aim to make it present and succeed by furming active participation tunches of the ability of the cinogra . phic – element dsigners in order to invlve the theatre space atmospheres in cl
Praise be to God, who taught with the pen, taught man what he did not know, and may blessings and peace be upon our master Muhammad, may God bless him and grant him peace, and upon all his family and companions.
As for after......
The science of financial transactions is one of the important topics that Muslims must need at all times and places, due to its great importance in clarifying the ruling of the Shari’ah on contemporary financial issues.
The jurists, may God have mercy on them, have spoken about financial issues in all their aspects in detail, as in the Book of Sales, whether in terms of the validity of the sale, its invalidity, or its invalidity, i.e., the invalidity of the sale. Among these issues is the issue of th
Nosocomial infections are one of the most important causes of mortality and morbidity in hospitals. These are major public health problems worldwide, but particularly in developing countries. The purpose of this research was to analyze the frequency of the microorganisms in the specimens taken from the surgical wounds, and to examine antimicrobial susceptibility for some isolates . Wound swabs were examined from June 2010 to January 2011. The isolates were identified by conventional methods, antimicrobial susceptibility testing was performed by Kirby-Bauer disc diffusion method as per NCCLS guidelines.A total of 102 wound swabs were examined 22(21.56%) swabs were sterile and 80(78.43%) were positive for microorganisms. The results showed
... Show MoreThe research aims to study the entrepreneurial performance of the banks, according to the intelligence of competitive and strategic as the entrepreneurial performance is the one who does not stand the benefits of excellence in accomplished when just achieving the bank's objectives planned, but exceed it down to creativity in accomplishing these goals in a manner leads to making a entrepreneurial bank in the markets and the focus the eyes of competitors and the banks and other Following his example.
Was chosen the subject of research and strategic intelligence and competitive because of its impact on the strategic success of the banking sector, the fact is the entrepreneurial in the Iraqi banking mar
... Show MoreA chemical study was carried out to evaluate the efficiency of the liver enzyme concertation and uric acid level and its antagonists in the serum of the professors exposed to chemicals in the laboratories of the University of Samarra and their comparison with the healthy people. The research included 25 samples of the exposed professors and 20 samples as a group of officers.
The results of the current study showed a significant increase in the level of AST, ALT in the serum of professors exposed to chemicals compared to healthy people. The results showed no significant increase in
... Show MoreThe current problem is summarized in what is called the development failing experience
in comprehencing the studying materials , so the students will feel worry of repeating failure
in he future , so he would seek blind keeping on heart for the studying material bond this isbad due to the forgetting in the future , one side of thesis research problem is that there is
many contradictory researches result in relation to the learning styles which impose the
nessicity to find results lessen this contradiction . the importance of the research is
summarized in the importance of the subject under the study , in that the researcher ( as in
her knowledge ) did not find a thesrs tackling the subject of the distinguished students
Deconstructionism opened the door wide to multiple readings and restore the reader his authority that he lost in the modernism, thus became more able to decipher the plastic discourse through reconstruction according to what he wants or what the plastic discourse gives him of possibilities beyond consumerism and thus the author has been canceled. The problem of the current research is limited to the following question: does deconstructionism in postmodern arts have a role in teaching the artistic tasting for the learner? The aim of the current research is to reveal the deconstruction work mechanisms in postmodern arts and their role in teaching the artistic tasting for the learner. As for the theoretical framework, the first section focu
... Show MoreThe study aimed to test the hypothesis of Caldor to estimate the relationship between industrial production and GDP growth in Iraq using with Integration Framework and to determine the causal relationship in the short and long term using the error correction vector model for the period 1990-2016. the results showed a long-term equilibrium relationship between GDP and industrial output, while Ganger causality tests showed a causal relationship in the long run of GDP to output Subliminal thus illustrated the extent of the recession suffered by the industrial sector, which is supposed to be the driving force of the economy and the development and expansion of the productive base of the industry, so this study recommends attent
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