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.
High performance liquid chromatography was applied for the separation and identification of four antharquinone derivatives, aloe emodin, emodin, chrysophanol and physcion. The separation was carried out using Eurospher 100, C18 column (4.6 mm i.d. x 250 mm, 5 µm) under the following conditions: acetonitile (solvent A) and water: acetic acid (99.9: 0.1 v/v, pH 3.5)( solvent B) as a mobile phase with isocratic elution with 30% solvent B at flow rate 0.8 ml/min. The detection wavelength was set at 254 nm. The four antharquinone derivatives were isolated from the Iraqi rhubarb, Rheum ribes root by preparative TLC, their structures were identified by 1H NMR and used as standards for HPLC analysis. The percentages of alo
... Show MoreAbstract
The experiment has been carried out in the Syrian National Commission of Biotechnology, during the growing season 2018/2019, to study the effect of abiotic stresses (salinity and osmotic stresses) on the activity of some antioxidant enzymes and biochemical traits in Catharanthus roseus. The experiment has been laid according to (CRD) with three replications. The seeds have been sterilized by NaOCl solution (0.5% v/v), then planted on MS medium. Plantlets have been moved to MS medium enriched with NAA (1 mg.L-1) and BA (2 mg.L-1). The callus has been initiated from leaves using MS medium containing NAA (1 mg L-1) and KIN (2 mg.L-1). After 60 days, callus
... Show MoreThe accuracy of the skillful performance of the front and back dimensions of badminton in volleyball, occurs through the investment of complex exercises (physical skills) in a single performance and its characteristics that give the correct movement behavior and speed to the accuracy of the performance of the strokes as well as the identification of changes in some physiological indicators of By using these compound exercises. The research problem lies: I found a weakness in the accuracy of the performance of the front and back dimensions strike and diagnosed this through the tests that it conducted on the players to identify and know the problem, and attributed this weakness to a weakness in the necessary physical and skill abilities and t
... Show MoreKnowing the Messengers, peace and blessings be upon them, and explaining their obligatory, impossible, and permissible qualities is a legal necessity. It is a rooting of the faith, a means of understanding the Sharia, and a preventer from falling into the scourge of denial and bad manners against them. Therefore, sound belief in their presence is a major reason for the validity of the faith in the aspect of divinity and unseen hearing. Studying the status of prophethood is an urgent necessity in a time in which knowledge is scarce and attachment to the Messenger, may God Almighty’s prayers and peace be upon him, his family, and his companions, is weak, and suspicions and ideas hostile to the faith abound until we begin to hear - unfort
... Show MoreThe role of the ABC system in determining the costs of services in Iraqi banks
The article discusses political discourse as a communicative space of modern politics in the context of the anthropocentric paradigm. The following components of the political discourse have been outlined: the character of the subject and that of the addressee, genres of oral and written speech, the opposition of monologue and dialogue, the functions, the amount of information among the genres, the aim of speech.
Abstract
This study was conducted by using soil map of LD7 project to interpret the
distribution and shapes of map units by using the index of compaction as an
index of map unit shape explanation. Where there were wide and varied
ranges of compaction index of map units, where the maximum value was
0.892 for MF9 map unit and the lower value was 0.010 for same map unit.
MF9 has wide range appearance of index of compaction after those indices
were statistically analyzed by using cluster analysis to group the similar
ranges together to ease using their values, so the unit MF9 was considered as
key map unit that appears in the soils of LD7 project which may be used to
expect another map units existence in area of
The objective of the research , is to shed light on the most important treatment of the problem of missing values of time series data and its influence in simple linear regression. This research deals with the effect of the missing values in independent variable only. This was carried out by proposing missing value from time series data which is complete originally and testing the influence of the missing value on simple regression analysis of data of an experiment related with the effect of the quantity of consumed ration on broilers weight for 15 weeks. The results showed that the missing value had not a significant effect as the estimated model after missing value was consistent and significant statistically. The results also
... Show MoreBackground: The frontal sinus area can be used as a diagnostic aid to recognize mouth breather subjects. The aims of this study were to determine the gender difference in each group, to compare the frontal sinus area between mouth breather and nasal breather group, and to verify the presence of correlation between the frontal sinus area and the cephalometric skeletal measurements used in this study. Materials and Methods: Cephalometric radiographs were taken for 60 adults (30 mouth breathers and 30 nasal breathers) age range (18-25), for each group 15 males and 15 females, in the orthodontic clinic in the college of Dentistry at Baghdad University. The control group (nasal breather) with skeletal class I and ANB angle ranged between 2-4º,
... Show More