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Theoretical study of frequencies modes, energy gap and HOMO –LUMO energies in solvents combinations for monomer urea | ||
| Almuthanna Journal of Pure Science (MJPS) | ||
| Article 1, Volume 1, Issue 1, 2013, Pages 0-0 | ||
| Author | ||
| Wisam A.Radhi | ||
| Abstract | ||
| Molecular structure determination for monomer urea as well as their vibrational frequencies have been theoretically investigated by molecular orbital by Ab Initio calculation based on DFT theory level using 6-311G basis set performed by B3LYP method. Assignments for vibrational frequencies were made, and solvent effect on the IR frequencies using eleven solvents: water, Dimethylsulfoxied, Ethanol, Acetone, Aniline, Chlorobenzene, Chloroform, Toluene, Benzene ,Cyclohexane and Heptane. The vibration mode of carbonyl is shifted to lower frequencies while the NH2 bending increased in polar solvent. The correlation between the dielectric constant and parameters[C=O freq., Energy gap, HOMO and LUMO] in eleven solvents obtained values r2 with range 0.890-0.973 | ||
| Keywords | ||
| Key Words; DFT; HOMO | ||
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