ஜர்னல் ஆஃப் தியரிட்டிகல் & கம்ப்யூட்டேஷனல் சயின்ஸ்
திறந்த அணுகல்

சுருக்கம்

Theoretical Study of Uric Acid and its Ions in Aqueous Solution

Delano P Chong

Uric acid vapor is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, static dipole polarizability, UV absorption spectrum, and vertical ionization energies of both valence and core electrons. In addition, we find that time-dependent DFT with the PBE0 functional can predict the UV absorption spectra of uric acid and its anions in aqueous solution, even with the continuum dielectric model.