| Popis: |
Methyl red or known as methyl red, also called C.I.Acid Red 2, C.I. 13020, is a Ph indicator dye that turns red in acidic solutions. It is an azo dye and appears as a dark red crystalline powder. Its molecular formula is C15H15N3O2, which has a molar mass of 269,299 g / mol and a melting point of 179-182oC. The objective of this work is to verify the molecular geometry, and the electronic absorption behavior of this compound, mainly how it behaves in the state of water, acetone, ethanol and methanol. The methodology used is the calculation of the absorption spectrum in the visible ultraviolet range, used in the DFT method with the functional B3LYP and in the 6-311 + G (d, p). Also used on the Hirsfeld surface, seeing the behavior of electronic density in the strong and weak nuclear bonds that occur at the points of hydrogen and oxygen bonds. With this study of the absorption and surface properties of Hirsfeld, we can see how its electronic state behaves, leading to an understanding of how methyl red can be a good indicator of pH count. |
