TY - JOUR ID - 34424 TI - The Study of Dissolution Boric Acid in Different Temperatures: A DFT study JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Heydari, Zahra AD - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University Y1 - 2018 PY - 2018 VL - 5 IS - 4 SP - 140 EP - 147 KW - boric acid KW - dissolves KW - Tetra hydroxyl borate KW - density functional theory DO - 10.22034/ijnc.2018.34424 N2 - In this article,the dissolution of Boric acid in different temperature conditions, with density functional theory (DFT) is studied.  the Boric acid with chemical formula H3BO3 (sometimes written B(OH)3), and exists in the form of colorless crystals or a white powder that dissolves in water and produces Tetra hydroxy borate with the chemical formula [B(OH)4]−  in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, and then the calculation of the thermodynamic parameters performed on all of them. The amount of ∆H, ∆S and ∆G of this reaction at different temperatures in form of sum of parameters discrepancy in the products than reactants is obtained. And finally, the best temperature for the synthesis of explosiveaccording to the obtained thermodynamic parameters were evaluated. UR - https://www.ijnc.ir/article_34424.html L1 - https://www.ijnc.ir/article_34424_deae0a71b58b8a7b1d5d4866966badcd.pdf ER -