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.
Declaration has become today has an important and active and influential role in the recipient public life، and are concentrated advertising on the creativity component manufacture to attract his attention toward what to be announced from a variety products، and is dominated by television commercials tempo and imagination، and display them a variety of ways catches the attention and an impressive simulates the their senses of hearing and sight، to influence in the receiver and the public paid for purchase. Through it crystallization the subject of our research on the importance of creativity in television advertising and effective for attracting the attention of the publi |
This research aims to know the impact of leadership integrity as explanatory variable including its dimensions (courage, asceticism, justice, rationality, and humanity) on organizational conflict as responding variable. This research depended on the descriptive- constructive approach through the responses of a sample of (79) employees from (Real Estate Office of The State) in Al-Najaf province. The analyzing of the study done by using (Smart PLS) program to calculate (R2, t, p). Many results concluded and one of them, there is significant impact correlation of the leadership integrity on organizational conflict. There are many suggestions have been reached depending on the results reached and one of them is the necessity of de
... Show MoreThe phenomenon of negative behavior has studied as a social and psychological phenomenon that effect on the performance and life of workers inside and outside the organization. The adoption of this phenomenon is studied in terms of the role of the internal environment of the organization in addressing this behavior, being the variables belong to the field of organizational behavior to see the results of those variables on the Iraqi organizations, since the specificities of it differ from the rest of the Arab and foreign environments. Therefore, this study focused on testing the relationship of the internal environment of the organization and its role in addressing the negative behavior of the workers.
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... Show MoreThe last decade has seen a variety of modifications of glass-ionomer cements (GICs), such as inclusion of bioactive glass particles and dispensing systems. Hence, the aim was to systematically evaluate effect of mixing modes and presence of reactive glass additives on the physical properties of several GICs.
The physical properties of eight commercial restorative GICs; Fuji IX GP Extra (C&H), KetacTM Fill Plus Applicap (C&H), Fuji II LC (C&H), Glass Carbomer Ce
The emergence of artistic movements in Western countries was after the period of modernity. They have introduced a great dialectical problem at the level of thought and discourse, which necessitated a change in the course of the aesthetic discourse into new visions. Thus, the present research aims to identify the aesthetic discourse of pop artists' Art and its representations in the outputs of the students of the Department of Art Education. The theoretical framework included two sections: the first one, what is the aesthetic discourse and the second is the educational bases of the students' outputs. The procedures of the current research included the analytical descriptive approach. The research sample consisted of (4) outputs chosen ac
... Show MoreThe Main think that be kept by the speech communication as a concept traditionally being expressed on the subject or a certain idea of a goal came on as needed functional addressed to recipients of benefits or likely to benefit from those rhetorical message through a speech importance and priority of the effect of not less than the effect of that letter, in science content role ends once you absorb it mentally, either in the art of design Valamadmon intellectual embodied through its interaction with the overall shape of the finished design, and often content is associated in the mind of the receiver through a letter communicative linked to the sense or the goal that meant the designer, and try to identify and explain. And meaning i
... Show MoreThis research aims to analyze the impact of the United States policy of pressure and sanctions on changing Iran's conduct. Since the Islamic Revolution of Iran in 1979, the US has continuously pursued various policies towards Iran, aiming to change the regime by force or isolate it politically and economically. The main research question lies in the following: To what extent does the US pressure policy and its sanctions affect the conduct Iran?. This research discusses that the more there are economic and political alternatives to Iran, the more it will be challenging the US demands. Moreover, the more the US pursues a negotiating policy based on mutual interests, the more Iran will positively respond to American demands.
Bridging the Gap between Graphemes and Phonemes in the Phonetic Transcription
In his opus, Ted Hughes has annexed new and fresh territories of signification to the very notion of the literary animal. Building on the earlier modernist example of the Lawrencian legacy that dwells upon the question of animalism, Hughes seems to have stepped further into the terrain of the sheer struggle when, in his hands, the grotesquerie of survival and violence energizes the topos of the literary animal in his postmodern bestiary. In Hughes’s elemental poetic process this grotesquerie and violence stages the literary animal as a vital poetic device or motif that is finally restored to the primitive power of poetry. In his “Thrushes”, he thus defamiliarizes these tiny creatures’ acts of being to bring upfront into focus thi
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