Study of binding energies using DFT methods, vibrational frequencies and solvent effects in the interaction of silver ions with uracil tautomers

摘要: Abstract Relative energies and optimized structures of uracil tautomers their complexes with silver ions were obtained using B3LYP calculations more properties investigated AIM NBO calculations. The interactions between all in different ways investigated. Nine for (U) twenty U-Ag+ considered this study. IR spectra three most stable graphically presented, showing significant differences spectra. Analyzing the revealed that frequency C O π-bond near ion increases it decreased while being away from ion. di-keto tautomer (pyrimidine-2,4(1H,3H)-dione) is but are not because they coordinated to only via oxygen atom. Moreover, binding gas phase solvents obtained. In except water, increase solvent’s dielectric constant, energy decreased. A linear-like relationship was found stretching vibrations U-Ag+. (based on atom molecular theory) values at critical points confirm effective interaction or nitrogen atoms tautomers. Natural bond orbital (NBO) employed obtain charge transfer ions. At last, UV–Vis absorptions NMR chemical shifts two calculated compared experimental data.