https://journalcsij.com/index.php/CSIJ/issue/feed Chemical Science International Journal 2021-10-19T02:44:16+00:00 Chemical Science International Journal contact@journalcsij.com Open Journal Systems <p style="text-align: justify;"><strong>Chemical Science International Journal&nbsp;(ISSN:&nbsp;2456-706X)&nbsp;</strong>aims to publish&nbsp;high quality papers (<a href="/index.php/CSIJ/general-guideline-for-authors">Click here for Types of paper</a>)&nbsp;in all aspects of chemical science. The journal also encourages the submission of useful reports of negative results. This is a quality controlled,&nbsp;OPEN&nbsp;peer reviewed, open access INTERNATIONAL journal.</p> https://journalcsij.com/index.php/CSIJ/article/view/30244 Elaboration of a Predictive Qsar Model of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at Theory Level B3LYP/ 6-31G (d, p) 2021-10-19T02:41:23+00:00 Fandia Konate Fatogoma Diarrrassouba Georges Stéphane Dembele 1997sageme@gmail.com Mamadou Guy-Richard Koné Bibata Konaté Nahossé Ziao <p>The purpose of this study is to develop a QSAR model predictive of the antimalarial activity of a series of Dihydrothiophenone molecules using quantum chemical methods. The molecules were optimized from the B3LYP/6-31G (d, p) level of theory. The extracted descriptors are the vibrational frequency of the carbonyl group (Ѵ<sub>(C=O)</sub>), enthalpy of formation (Δ<sub> f</sub> H°), the valence angle between the carbon-nitrogen-carbon atoms α(<sub>C-N-C</sub>) and the ionization potential (I); The application of the RLM method of the XLSTAT program allowed us to develop a regression model. The statistical indicators&nbsp;(R²=93.50%, S=0.211, F=43.678) of the developed model attest to its robustness and reliability. Internal and external validation parameters (Q<sup>2</sup><sub>loo</sub> et Q<sup>2</sup><sub>ext</sub>) reveal that the established model performs well in predicting the antimalarial activity of the series of molecules studied. It can therefore be used to design new HD molecules belonging to its field of applicability at a 95% confidence level.</p> 2021-10-16T00:00:00+00:00 ##submission.copyrightStatement## https://journalcsij.com/index.php/CSIJ/article/view/30245 Obtaining Caustic Soda and Burkeite by Caustification of Mixture of Corbonate and Sodium Sulphate 2021-10-19T02:44:16+00:00 D. A. Tursunova A. U. Erkaev Z. K. Toirov Bokhodir E. Sultonov bse-chemist-68@mail.ru <p>The optimal technological parameters for the production of caustic soda from sodium carbonate and sulfate and calcium hydroxide have been established. The influence of the concentration of lime milk on the rate of filtration by sediment and filtrate has been studied.</p> <p><strong>Purpose of the Work: </strong>The purpose of this work is to determine the physicochemical basis for the production of sodium hydroxide and burkeite by causticization of sodium carbonate and sulfate.</p> <p><strong>Scientific Novelty: </strong>In comparison with the known works, a theoretical profoanalytical analysis of the one-cation of four-component system and its constituents was carried out for the first time, and also determined the optimal technological parameters of causticization of solutions for local carbonates and sodium sulfates.</p> <p><strong>Features of the Work:</strong></p> <p>- the influence of the main technological parameters on the processes of causticization, filtration, evaporation;</p> <p>- research of intermediate and finished products by modern physicochemical methods;</p> <p>- study of the rheological properties of the solution depending on the temperature and concentration of the resulting solutions.</p> 2021-10-16T00:00:00+00:00 ##submission.copyrightStatement##