دراسة تأثير الآصرة H-C والآصرة H-O على الخصائص الطيفية والحرارية لل 1 -البيوتانول

Abstract

By using the programs WinMopac and HyperChem we have studied the spectroscopy and thermodynamic properties of 1-Butanol molecule C4H10O ,Also, the study included the plot of molecule potential energy curve for C-H bond and O-H bond by changing the bond length C-H and O-H, then the calculation of the spectral dissociation energy which was (De=1.68069 ev ) for C-H and (De=8.69288 ev) for O-H, studied the vibration modes of C4H10O and frequency were active in (Raman & IR) spectra due to variable in polarization and dipole moment of molecule with frequency range between (64-3884)cm-1.The Value of dipole moment of molecule (1.613 Debye), Orbital energy Homo (-11.09853 ev),and for Lumo (3.48501 ev).Thermodynamic properties has been calculated at room temperature 298K for heat of formation (∆Hof=-67.89371 kcal/mol), enthalpy (H=2519.59008 cal/mol), heat capacity (Cp=25.0365 cal/mol) and entropy (S=85.0686 cal/mol), The values of these function have been calculated at thermal range (100, 3000)K . Data relation for each property has been drown with temperature and all results were in a good agreement with experimental results.