Synthesis, spectroscopic characterization techniques of aromatic iminoaniline derived compound, along with the evaluation of its LNO properties using quantum chemistry.

In this research work, we synthesized a Schiff base derivative, N,N-dimethyl-4-{[(4-nitrophenyl)imino]-methyl}aniline, denoted as (n1). The molecule (n1) was characterized using spectroscopic analyses, including FT-IR, NMR H, and C. Our compound (n1) is an unsaturated molecule, consisting of two benzylic rings connected by a methylimine bridge.

Theoretical characterization and biological activity investigation of indirubins, cyclin dependent kinases inhibitors.

Up to now, significant research efforts have been directed towards investigating indirubin and its derivatives as potential candidates for developing new compounds with multiple biological activities. In the present work, natural indirubin and numerous of its chemical derivatives referred to as indirubins have been investigated computationally using DFT method with the B3LYP/6-311 + G(d,p) level of theory, in order to reveal structure- biological activity relationship. We started with a structural properties description.

Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes.

Results of a theoretical study devoted to comparing NLO (non-linear optics) responses of derivatives of tetracene, isochrysene, and pyrene are reported. The static hyperpolarizability β, the dipole moment μ, the HOMO and LUMO orbitals, and their energy gap were calculated using the CAM-B3LYP density functional combined with the cc-pVDZ basis set. The para-disubstituted NO-tetracene-N(CH) has the highest NLO response, which is related to a large intramolecular charge transfer.

Evaluation of the Psychometric Properties of the Arab Compulsive Internet Use Scale (CIUS) by Item Response Theory Modeling (IRT).

Introduction: The psychometric properties of the Arab translation of the Compulsive Internet Use Scale (CIUS) have been previously studied by confirmatory factor analysis (CFA) with AMOS software using the asymptotically distribution-free (ADF) estimator. Unidimensionality has been achieved at the cost of correlating several item variance errors. However, several reviews of SEM software packages and estimation methods indicate that the option of robust standard errors is not present in the AMOS package and that ADF estimation may yield biased parameter estimates.

Evaluation of psychometric properties of the Arabic version of the Internet Disorder Scale (IDS-15).

The internet in modern society has impacted individuals of all ages, especially youth. Over the past 25 years, internet has become increasingly accessible, affordable, and available to a large proportion of individuals worldwide. Despite the clear advantages the internet has brought, adverse effects including potential disordered internet use have been noted among a minority of users.

Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains.

Aldimine derivatives chromophores grafted on polyacetylene oligomers were first designed to investigate the nonlinear optical (NLO) response of the resulting materials using CAMB3LYP method. The effects of different factors such as the chain length separating the substitutions as well as the configurations and the orientations of these latter, were examined and discussed. In a second part of this paper, NLO responses, in particular the static hyperpolarizabilities of polyvinyl oligomers substituted by aldimine chromophores via carboxylic groups and by pyrrolidone groups were calculated for different configurations.

DFT evaluation of structural, electronic and variation properties for complex carbohydrates with biological interest.

The synthetic bicyclic bis(hemiacetals) compounds 1,5-pyranose-9,7-pyranoses, with a structural analogy to the bicyclic monosaccharide Bradyrhizose, have been described here based on a theoretical approach, using DFT calculations with the B3LYP functional combined with the 6-311 + G(d,p) basis set. First, we have performed a geometrical and electronic properties description of (1 R,9S), (1S,9S) and (1S,9R)-1,5-pyranose-9,7-pyranoses. Results analysis indicated that, slight differences in the three-dimensional orientations of their atoms lead to an enormous difference in chemical reactivity.

Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study.

Eight push-pull systems involving containing four transition metals (iron, ruthenium, cobalt, and nickel), metallocenes as donor groups, cyanoacrylate as electron attractor group, and thiophene-N = N- pyrimidine derivatives as π-conjugated bridges were designed and studied using DFT and TD-DFT methods involving B3LYP and CAM-B3LYP functionals combined with the cc-pVDZ/LANL2DZ basis sets. The main purpose of this work is to determine the effect of metallocene in improving the photosensitization property of such chromophores. This was done by calculating their light-harvesting efficiency LHE as well as other properties employed for DSSC application.

Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH, HO, and HS) complexes.

The nature of H-bonds in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH, HO, and HS) complexes was studied. For this aim, the structure of isolated κ-carrabiose was optimized using three global hybrids functional: B3LYP, PBE0, and M06-2X combined with 6-311G** basis set. Subsequently, the κ-carrabiose in the presence of HF, HCl, HBr, NH, HO, and HS was optimized using the CBS-4 M method.

A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.

The density functional theory method using the B3LYP/6-31G(d,p) level of theory was used to perform isoenergetic maps in order to determine the lower energy conformers of four disaccharides constituting alginic acids, which are based on β-D-mannuronic (M) and α-L-guluronic acid (G), called MM, GG, MG, and GM. The preferred structures are combined to monovalent (Li, Na, and K) cations and further fully optimized, and an isoenergetic map corresponding to the complex (MG, 2Na) was performed. Then, the reactivity of MG complexes with mono- and bivalent cations was studied using the global nucleophilic index.

Stress analysis in single molar tooth.

The human tooth faces different stresses under environments of different loading conditions, these loading produces major factors in weakness of the tooth and bone structure. The need to save natural teeth has prompted the development of novel and complex techniques in endodontology, prosthodontics and periodontology. Despite a poor long-term prognosis and some prejudice to local bone, considerable efforts have been exerted for the realization of these techniques.