New Theoretical Descriptor for Computational Study by Using Quantum Methods

Several theoretical approachs could not define clearly the strong local attacks between the electrophilic and nucleophilic reagent when the local attack was predicted in the various methodologies, the various solvents and by the various substituents of reagents. For this, we have proposed anew descriptor, named ΔZ. Indeed, when ∆Z difference is very weaker, the local interaction is very strong and vice versa. This descriptor serves to select the best methodology, the best solvent or the possible geometries of reagents. This descriptor has been succefully evaluated. 
Homework, School, Problem, Number, Paper, Physics

Comments

Post a Comment

Popular posts from this blog

Synthesis Characterization and Evaluation of Novel Substituted Azole Derivatives

Image
Benzimidazole is a very stable nucleus and the derivatives of 2-methyl benzimidazole may show different and better biological activity. Thepresence of the thiazolidinone ring in a benzimidazole derivative enhances its antimicrobial activity. 2-methyl benzimidazole derivative are formed by the condensation of o-phenylenediamine with acetic acid. Combination of two or more active moieties into one is a common procedure, can result in augmenting the activity and removes untoward side effects. Hence, the present work focuses on synthesis of potent antimicrobial benzimidazole derivatives by the condensation of Schiff's bases of 2-methyl benzimidazole moiety with thiomalic acid affording the thiazolidinone ring and to study their antimicrobial activity. In antibacterial activity (Staphylococcus aureus and Escherichia coli), it shows that compound TE6 is the most active compound and in antifungal activity (Candida albicans), TE3 & TE4 are found to be most active.
Read more

Reuse of Treated Wastewater of the City of Salé in Agriculture

Image
The city of Salé produces about 24 millions m3 /year of wastewater. The majority of this water is discharged directly into the Atlantic coast and Bouregreg estuary without any treatment. To preserve the quality of the receiving waters. treating wastewater and reusing it in agricultureproves very interesting. The objective of this study is thus to investigate the treatment and recycling of wastewater in agriculture. We are particularly interested in studying the growth of the stem and the average number of leaves in order to prove the positive effects of reusing treated wastewater in agriculture as compared to untreated wastewater. To achieve this objective. we have investigated the irrigation of the broad bean by three types of water: Untreated wastewater (UW). Well water (WW) and biologically treated wastewater (TW).
Read more

Computational Analysis of Physico Chemical Properties of Beta Asarone

Image
The variation in the Physico Chemical properties of Beta Asarone when the temperature is raised is studied here. The Solvent effect has alsobeen calculated with 2 solvents-water and ethanol by (Polarizable continuum Model (PCM) method where a solute cavity is created by a set ofover lapping spheres and computes the energy in solution. The electrostatic interactions of molecules are studied using their Mulliken charge distribution. SCF Energy, Molecular electrostatic Potential mapping, Dipole moment, Ionization Potential and Thermal properties are also studied. Beta Asarone which is the reported toxic constituent of Acorus calamus might undergo variations with higher temperature and also when it is in solution. The study of variations in solution is challenging and here the quantum mechanical calculations are performed in two different solutions to test for any variations of Beta Asarone in solution.
Read more