Abstract
This study analyzed the aspirin molecule (C9H8O4) using Density Functional Theory (DFT) on Gaussian 09W software. First, the structure of aspirin was optimized using the DFT method with the B3LYP functional and the 6-311+G (d,p) basis set. A global reactivity study was employed to understand the reactivity of aspirin in gas and solvent water for both anion and neutral states. To understand the involvement of orbitals in chemical stability and electron conductivity, we calculated the HOMO-LUMO. The thermodynamic function of a molecule was understood using thermochemistry. Molecular Electrostatic Potential (MEP) was employed to understand the physiochemical properties of aspirin. We observed the Mulliken atomic charge to calculate the atomic charge of aspirin. Finally, the title molecule's UV–Vis, FTIR, and Raman spectra are analyzed and compared with the experimental data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.