Study of Spectroscopy and Thermodynamic Properties for CHCl3 Molecular and Influence Its of Bonds (C-H) and (C-Cl) on Spectroscopy Properties

نايف, عدي محسن; علي, رافد عباس; اسماعيل, مخلص مولود

doi:10.30684/etj.25.3.2

	Study of Spectroscopy and Thermodynamic Properties for CHCl3 Molecular and Influence Its of Bonds (C-H) and (C-Cl) on Spectroscopy Properties
Engineering and Technology Journal
Volume 25, Issue 3, 2007, Pages 98-110 PDF (208.13 K)
DOI: 10.30684/etj.25.3.2
Authors
عدي محسن نايف; رافد عباس علي; مخلص مولود اسماعيل
Abstract
In This research studies spectroscopy and thermodynamic properties of Chloroform molecule CHCl3, Also the study includes plot of molecule potential energy curve of (C-H) and (C-Cl) bonds, Then the dissociated energy which was (2.65 eV) for (C-H) and (1.88eV) for (C-Cl), And study covers the vibration modes of CHCl3 and frequencies which were active in Raman and IR spectra due to the change of polarization and dipole moment at molecule. Orbit energy Homo was (-10.879 eV) for higher orbit energy occupied and (0.7972 eV) for Lumo lower orbit energy unoccupied. Also total charge density and electrostatic potential were calculated from the diagrams in two and three dimensions. Thermodynamic properties such as Heat of Formation (∆H˚f) kcal/mol, Enthalpy (H) cal/mol, Heat Capacity (Cp) cal/k/mol, Entropy (S) cal/k/mol, and Gebb's energy (G) kcal/mol were calculated at room temperature and were (-20.874, 3502.104, 16.339, 77.974, -19.734)respectively.

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