COMPUTATIONAL STUDY: OSCILLATION REACTION OF COMPLEX VANADIUM(IV) AND VANADIUM(V)

• Main Author: YUDHA SINULINGGA (NIM : 10507084); Pembimbing : Muhamad Abdulkadir Martoprawiro, Ph.D, BRAMA
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/15186
• Institution: Institut Teknologi Bandung

Vanadium complex oscillation reaction has been carried experimentally, recurrence the complex re-action Vanadium (IV) and Vanadium (V) was varied for different types of <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> molecules functional groups aldehyde. The facts that occurred in these experiments as well as serve as the basis in this study to build a complex system oscillation reactions of Vanadium. In this study an explanation of a system oscillation reactions of Vanadium complex is carried an theoretical (approach kinetics and thermo-dynamics), result this study carried all using the method computational with B3LYP/6-31G(d) and using software NWChem 6.1. Analysis of entire structure the molecules involved do with calculating hessian (at room temperature), using the same software. Hessian analytical results will then be used to strengthen the basis of the oscillation system that has been built, output of the Hessian calculated is vibrational modes, intensity of vibration, and the thermodynamic quantities of molecular structure intermediates, stable molecular structure, and also molecular structure active state. Using the same principle with the experiment, this study will also be directed at the pattern of variation in the rate of the oscillation when carried functional groups aldehyde molecular. Molecule elected functional groups Aldehyde is Benzaldehyde, Terephthalaldehyde, p-Anisaldehyde, o-Tolylaldehyde, p-Nitroaldehyde, and n-Valeroaldehyde. Pattern of the results obtained when using variation-R, when using Benzaldehyde found the pattern of activation energy of oxidation reaction will be smaller than when add other variations-R. The results of <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> <br /> kinetic-thermodynamic approach is obtained that the rate reduction will be faster when using Benzaldehyde and o-Tolylaldehyde.