PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
The research aims to develop a proposed mechanism for financial reporting on sustainable investment that takes the specificity of these investments.
To achieve this goal, the researcher used (what if scenario) where the future financial statements were prepared for the year 2026, after completion of the sustainable project and operation, as the project requires four years to be completed.
The researcher relied on the results of the researchers collected from various modern sources relevant to the research topic and published on the internet, and the financial data and information obtained to assess the reality of the company's activity and its environmental, social, and economic i
... Show MorePoly-ether-ether-ketone (PEEK) was introduced in dentistry as an alternative to metal alloys.
To assess the effectiveness of PEEK-fixed retainers in preserving the stability of mandibular anterior and participant satisfaction as compared to the Dead-soft coaxial fixed retainer (DSC).
A single-centre, two-arm parallel groups
The research to knows some biomechanics variables in different spots with and without players in basketball youth players and analysis by using destructive method in surfing study and the research were applied for jump shoot from one of basketball players in ( middle , left , right ) in side zone and out of zone also from three point shoot with and without defense and we depend on successful shoot on analyze .The results and conclusions that center of weight of the player on standby on high and knee angel and hips were more wide also the two angle of wrist , elbow on start of shooting be more wide with defender more than without defender .the maximum high center of weight and shooting angle and ball entrance being less degree with defender
... Show MoreBackground: (ABO) Blood type have an effect on general health including oral health as salivary physicochemical characteristics differ among different type of blood and as consequence these affect the severity of dental caries. The aim of the present study is an assessment of the prevalence of caries experience among different blood type in relation to salivary physicochemical characteristic. Materials and Methods: Two hundred and fifty females' college students in Al-Qadisyia University aged 18 years old were selected on random basis; they were divided to four groups according to their blood type, Dental experience was diagnosed and recorded according to DMFs (Mülemman, 1976) Index, this allows recording decayed lesion by severity. A su
... Show MoreRemoving Congo red (CR) is critical in wastewater treatment. We introduce a combination of electrocoagulation (EC) and electro-oxidation (EO) to address the elimination of CR. We also discuss the deposition of triple oxides (Cu–Mn–Ni) simultaneously on both anodic and cathodic graphite electrodes at constant current density. These electrodes efficiently worked as anodes in the EC-EO system. The EC-CO combination eliminated around 98 % of the CR dye and about 95 % of the Chemical Oxygen demand (COD), and similar results were obtained with the absence of NaCl. Thus, EC-EO is a promising technique to remove CR in an environmentally friendly pathway.
Two well-known fluorescent molecules: fluorescein sodium salt (FSS) and 2,7-dichloro fluorescein (DCF) were tried to prove the efficiency, trustability and repeatability of ISNAG fluorimeter by using discrete and continuous flow injection analysis modes.A linear range of 0.002-1 mmol/L for FSS and 0.003-0.7 mmol/L was for DCF, with LOD 0.0018 mmol/L and 0.002 mmol/L for FSS and DCF respectively, were obtained for discrete mode of analysis. While the continuous mode gave a linear range of 0.002-0.7 mmol/L and 0.003-0.5 mmol/L for FSS and DCF respectively, the LOD were 0.0016mmol/L and 0.0018 mmol/L for FSS and DCF respectively. The results were compared with classical method at variable λex for both fluorescent molecules at 95
... Show MoreBackground: With the increasing demands for adult orthodontics, a growing need arises to bond attachments to porcelain surfaces. Optimal adhesion to porcelain surface should allow orthodontic treatment without bond failure but not jeopardize porcelain integrity after debonding.The present study was carried out to compare the shear bond strength of metal bracket bonded to porcelain surface prepared by two mechanical treatments and by using different etching systems (Hydrofluoric acid 9% and acidulated phosphate fluoride 1.23%). Materials and Methods: The samples were comprised of 60 models (28mm *15mm*28mm) of metal fused to porcelain (feldspathic porcelain). They were divided as the following: group I (control): the porcelain surface left u
... Show MoreIn wireless broadband communications using single-carrier interleave division multiple access (SC-IDMA) systems, efficient multiuser detection (MUD) classes that make use of joint hybrid decision feedback equalization (HDFE)/ frequency decision-feedback equalization (FDFE) and interference cancellation (IC) techniques, are proposed in conjunction with channel coding to deal with several users accessing the multipath fading channels. In FDFE-IDMA, the feedforward (FF) and feedback (FB) filtering operations of FDFE, which use to remove intersymbol interference (ISI), are implemented by Fast Fourier Transforms (FFTs), while in HDFE-IDMA the only FF filter is implemented by FFTs. Further, the parameters involved in the FDFE/
... Show MoreThe need for an efficient method to find the furthermost appropriate document corresponding to a particular search query has become crucial due to the exponential development in the number of papers that are now readily available to us on the web. The vector space model (VSM) a perfect model used in “information retrieval”, represents these words as a vector in space and gives them weights via a popular weighting method known as term frequency inverse document frequency (TF-IDF). In this research, work has been proposed to retrieve the most relevant document focused on representing documents and queries as vectors comprising average term term frequency inverse sentence frequency (TF-ISF) weights instead of representing them as v
... Show More