अमूर्त

DFT Study of Cu+ and Zn2+- Uracil Complexes in the Gas Phase : HOMO-LUMO Approach

Raghab Parajuli


DFT study of the interaction of uracil, a RNA base, with Zn2+ and Cu+ ion is carried out. Most favorable sites of attachment of these ions in uracil are determined with the help of metal ion affinity (MIA) values. The two oxygen atoms of uracil are found to be the most susceptible sites of attachments of metal ions. Mulliken population analysis (MPA) method is used to determine the Mulliken charges of basic sites as well as the metal ions in all complexes. Possible correlation between the MIA and the retained charges of metal ions is thoroughly explored. Energies of frontier orbitals (HOMO and LUMO) also correlate with the MIA values.


में अनुक्रमित

  • कैस
  • गूगल ज्ञानी
  • जे गेट खोलो
  • चीन राष्ट्रीय ज्ञान अवसंरचना (सीएनकेआई)
  • उद्धरण कारक
  • ब्रह्मांड IF
  • रिसर्च जर्नल इंडेक्सिंग की निर्देशिका (डीआरजेआई)
  • गुप्त खोज इंजन लैब्स
  • आईसीएमजेई

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