Theoretical Analysis of 1,4-Dioxane by Hartree-Fock and Density Functional Theory
DOI:
https://doi.org/10.5281/zenodo.14582428Keywords:
1,4-Dioxane, Ultraviolet, NMR, Spectroscopy, Hartree-Fock, DFTAbstract
1,4 dioxane is a very important organic solvent in both laboratory and industry at large due to its dissolving effect it has on many organic solvents. It also serves as a stabilizer in chlorinated solvents especially when organic synthesis is taking place. In this work, the dioxane compound is thoroughly analyze using computational calculations. The properties determined are spectroscopic properties which include nuclear magnetic resonance, ultraviolet spectroscopy and infrared spectroscopy. The energy between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is also analyzed.
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