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Interactions of Dimethyltin(IV) with Uracil As Studied in the Gas Phase

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Academic year: 2021

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Figure  2:  Structure  and  CCSD(T)/6-31+G(d,p)//M11L/6-31+G(d,p).+ZPE  relative  energies  (kJ/mol)  of  the  lowest-energy  structures  obtained  for  the  [(CH 3 ) 2 Sn(Ura-H)] +   complex
Figure 3: AIM topological analysis of the structures involving the diketo forms of uracil
Figure 4: NBO molecular orbital interactions between occupied and empty orbitals in the most  important complexes (values are kJ/mol)
Figure  5:  (a)  IRMPD  spectrum  obtained  for  the  [(CH 3 ) 2 Sn(Ura-H)] +  complex  compared  to  DFT-computed  IR  absorption  spectra  (b–d)  of  some  relevant  structures
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