Discussion of a master’s thesis by student (Hind Hamed Abdullah Farhan)
The public discussion was held by the master’s student (Hind Hamid Abdullah Farhan), Department of Physical Sciences - College of Science - Anbar University, on Thursday, 2/22/2024, in the Jaber Bin Hayyan Hall in the College of Science, about her thesis tagged (Study the structural and spectral properties for free molecule- water compounds using DFT)
In the present study, two compounds in ground state are investigated in detail using Density Fractional Theory (DFT) depending on Gaussian software and Gauss view 6.0. The electronic, spectroscopic, and structural characteristics of the compounds are the primary objective of this specific study. In this study two compounds were studied; the first compound is an organic aromatic compound 2-ethyl-4-thioemideo pyrridin (ETP). The second compound is 2-ethyl-4-thioemideo pyrridin (ETP-H2O).
The results of our wavenumber calculations, which revealed positive values for every obtained wavenumber, validated the high stability of our compounds' and optimized shape. The results of molecular structure of ETP (C8H10N2S) compound show that electronic energy in this method were (-814.309 Hartree ),but for (ETP–H2O) were (-965.604 Hartree) and value of Dipole moment for ETP were (4.211 Debye). But for (ETP–H2O) were (3.649 Debye ). Additionally, the infrared data for the (ETP) compound reveal 75 modes for ETP-H2O and 57 typical modes of vibration that
areactive in Infrared absorption. The molecular structure of two substances was characterized using HNMR results.
