Vibrational spectra and assignments using ab initio and density functional theory analysis on the structure of biotin.
Density functional theory (DFT) and Hartree-Fock calculations were performed using the following models: HF/6-311G(d), B3LYP/6-311G(d), B3LYP/6-311+G(d) and B3PW91/6-311G(d) calculations were performed for biotin. It has been characterized by IR and X-ray. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m degrees, Sm degrees, Hm degrees and temperatures.
Emami
Mohammad
M
Department of Chemistry, Shahid Beheshti University, Tehran, Iran. masterchem43@yahoo.com
Teimouri
Abbas
A
Chermahini
Alireza Najafi
AN
D001710:Biotin / Q000737:chemistry*; D003627:Data Interpretation, Statistical; D006358:Hot Temperature; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D013053:Spectrophotometry / Q000379:methods*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013696:Temperature; D013816:Thermodynamics; D014961:X-Ray Diffraction
D001710:Biotin