Industrial growth in recent years led to air pollution and an increase concentration of hazardous gases such as O3 NO. Developing new materials is important detect reduce pollutants. While catalytic decomposition zeolites are traditional ways used the amount these gases. We need develop explore promising materials. Covalent organic framework (COF) has become attractive platform for researcher d...

The potential energy surface of gaseous glycine determined years ago in the ab initio B3LYP/6-311++G** calculations is composed of thirteen stable conformers. We performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (I)]. Thecalculations were carr...

Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...

Abstract Two new members of the amine boranes family are hexadecylamine borane C 16 H 33 NH 2 BH 3 (C16AB) and octadecylamine 18 35 (C18AB). They easily synthesized by reaction corresponding amines with dimethyl sulfide. Both white solids; they crystalline isostructural (monoclinic, s.g. P2 1 /a (No. 14)). Their successful synthesis has been verified molecular (FTIR, Raman, NMR) structural anal...

In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between nitrogen followed ring closure using green chemistry approach. 1H NMR 13C spectral techniques were used to validate structure of TDHP. The perimidine TDHP studied density functional theory (DFT) provide valuable insights in...

In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It is found that the obtained values, which are compared with previously proposed electronegativity scales, fulfill the main periodic criteria.

Abstract A class of II–VI semiconductors, especially CdTe, is a highly photo‐reactive compound that would be suitable for photovoltaic applications. However, being resistive material, CdTe produces considerable contact resistance and drastically reduces the efficiency devices. Introducing back surface field layer at region may significantly improve device's performance. This work investigates s...

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof exchange-correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate ...

The inhibition potential of four Quinoxaline derivatives namely 1,4-dihydroquinoxaline-2,3dione, (3E)-3-hydrazinylidene-3,4-dihydroquinoxalin-2(1H)-one, 1-[(2E)-3-oxo-3,4dihydroquinoxalin-2(1H)-ylidene]urea and 1-[(2E)-3-oxo-3,4-dihydroquinoxalin-2(1H)ylidene]thiourea have been investigated against mild steel in 1M H2SO4 solution using conventional weight loss, electrochemical impedance spectro...

Potential immunological activities of three compounds: RM54 and its two derivatives RM55 and RM56, were evaluated in several, selected in vitro and in vivo tests such as: mitogen-induced lymphocyte proliferation, cytokine production, the humoral immune response in vitro and carrageenan test. Leflunomide served as a reference drug. The studied compounds showed differential, generally immunosuppr...