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Sambantham, Muthu, Maheswari Jawahar, Uma, Krishnan Sadasivam, Sampath. (1390). Molecular Vibrational Spectroscopic Studies On "5-Chloro-7-Iodoquinolin-8-Ol" By Density Functional Theory And Hf Method. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(4), 223-234.
Muthu Sambantham; Uma Maheswari Jawahar; Sampath Krishnan Sadasivam. "Molecular Vibrational Spectroscopic Studies On "5-Chloro-7-Iodoquinolin-8-Ol" By Density Functional Theory And Hf Method". نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2, 4, 1390, 223-234.
Sambantham, Muthu, Maheswari Jawahar, Uma, Krishnan Sadasivam, Sampath. (1390). 'Molecular Vibrational Spectroscopic Studies On "5-Chloro-7-Iodoquinolin-8-Ol" By Density Functional Theory And Hf Method', نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 2(4), pp. 223-234.
Sambantham, Muthu, Maheswari Jawahar, Uma, Krishnan Sadasivam, Sampath. Molecular Vibrational Spectroscopic Studies On "5-Chloro-7-Iodoquinolin-8-Ol" By Density Functional Theory And Hf Method. نشریه علمی پژوهشی دانشگاه آزاد اسلامی, 1390; 2(4): 223-234.

Molecular Vibrational Spectroscopic Studies On "5-Chloro-7-Iodoquinolin-8-Ol" By Density Functional Theory And Hf Method

International Journal of Industrial Chemistry
دوره 2، شماره 4، اسفند 2011، صفحه 223-234
نوع مقاله: research article
نویسندگان
Muthu Sambantham* 1؛ Uma Maheswari Jawahar2؛ Sampath Krishnan Sadasivam1
1Department of Physics, Sri Venkateswara College of Engineering, Pennalur, Tamil Nadu, India
2Department of Physics, Arignar Anna Institute of Science and Technology, Pennalur, Tamil Nadu, India
چکیده
Quantum chemical calculations of energy, geometrical structure and vibration wavenumbers of 5-Chloro-7-Iodoquinolin-8-ol were carried out by Ab initio HF and DFT (B3LYP) method with 3-21G (d) and LANL2MB as the basis set. The Fourier-Transform Infrared and Fourier-Transform Raman spectra of 5-Chloro-7-Iodoquinolin-8-ol were recorded in the region 4000-400 cm-1 and 3500-100cm-1.The thermodynamic functions of the title compound have been computed. A detailed interpretation of the vibration spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Natural bond order analysis of the title molecule was also carried out. Comparison of the stimulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibration mode.
کلیدواژه‌ها
DFT؛ FTIR؛ FT-RAMAN؛ HOMO؛ LUMO؛ NBO ANALYSIS
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تعداد مشاهده مقاله: 65


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