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Experimental and computational study of the gas-phase interactions between lead(II) ions and two pyrimidic nucleobases: Uracil and thymine

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Academic year: 2021

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TABLE  1  :  Summary  of  MS/MS  spectra  obtained  with  labeled  uracil  and  thymine  (loss  of  label is indicated in bold).
TABLE  2:  Total  (Hartree),  ZPE  (kJ.mol -1 )  and  relative  energies  (kJ.mol -1 )  of  the  different  [Pb(uracil) –H] +  structures
TABLE  3:  Total  (Hartree),  ZPE  (kJ.mol -1 )  and  relative  energies  (kJ.mol -1 )  of  the  different  [Pb(thymine) –H] +  structures
TABLE 4: Summary of natural charges (e-) obtained at the B3LYP/6-31G(d,p) level (the C7  center is the carbon of the methyl group for thymine)
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