Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
نویسندگان
چکیده
منابع مشابه
Vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-phenylethanolamine by density functional method
In the present work, we reported a combined experimental and theoretical study on molecular structure and vibrational analysis of N-phenylethanolamine (NPEA). FT-IR and FT-Raman spectra of the title compound in the solid phase are recorded in the region 4000–400 cm and 3500–100 cm, respectively. The structural and spectroscopic data of the molecule in the ground state is calculated using densit...
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ژورنال
عنوان ژورنال: International Journal of Materials Science and Applications
سال: 2014
ISSN: 2327-2635
DOI: 10.11648/j.ijmsa.20140304.11