2004
DOI: 10.1016/j.vibspec.2004.01.003
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Inelastic neutron scattering, Raman spectroscopy and periodic DFT study of purine

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Cited by 17 publications
(15 citation statements)
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“…It is also in harmony with γ(NH) assignments in solid imidazole, optically at 958 cm -1 15 and INS at 961 cm -1 , 14 and agrees reasonably with the observation of γ(NH) at 888 and 900 cm -1 in purine. 16 In the isolated molecule γ(NH) is calculated about 440 cm -1 , in line with other reports, 3,17 and it is assigned in this region in matrix isolation experiments, 459 or 449 cm -1 . 1,17 However, in a Here, see Figure 1 for the atom numbering; the bond between atoms 1 and 2 is a; its lattice the molecule is known to be hydrogen bonded to its neighbors.…”
Section: Methodssupporting
confidence: 89%
“…It is also in harmony with γ(NH) assignments in solid imidazole, optically at 958 cm -1 15 and INS at 961 cm -1 , 14 and agrees reasonably with the observation of γ(NH) at 888 and 900 cm -1 in purine. 16 In the isolated molecule γ(NH) is calculated about 440 cm -1 , in line with other reports, 3,17 and it is assigned in this region in matrix isolation experiments, 459 or 449 cm -1 . 1,17 However, in a Here, see Figure 1 for the atom numbering; the bond between atoms 1 and 2 is a; its lattice the molecule is known to be hydrogen bonded to its neighbors.…”
Section: Methodssupporting
confidence: 89%
“…Parker et al [24] have performed neutron inelastic scattering (NIS) studies combined with DFT calculations on the parent molecule purine to confirm the identity of the tautomer in solution and to make satisfactory band assignments. NIS spectra computed using a hybrid DFT method, B3LYP/6-31G, for both N 7 -H and N 9 -H tautomers were in poor agreement.…”
Section: Purinementioning
confidence: 99%
“…Purine IR [115] 1584s, 1577s 871 w 513 vs 788 w NIS [24] 929 vs 788 w 6-Hydroxypurine [27] IR 1697s 1619m 779 w 809 m Raman 1695 ms 1590 m 790 vs 976 s 6-Methoxypurine [37] IR 750 w 874s…”
Section: Modementioning
confidence: 99%
“…Crystal neutral purine prefers the N7H tautomer due to strong intermolecular interactions [7]. Applications of the inelastic neutron scattering (INS) and Raman spectroscopy to solid purine [8] confirmed the preference of the N7H tautomer. These spectroscopic investigations have been performed in parallel to DFT calculations.…”
Section: Introductionmentioning
confidence: 99%
“…In this case, the interpretation has been based on comparison of the UV photoelectron spectra for purine and for its 7- and 9-methyl derivatives. The CH tautomers have been usually neglected in the tautomeric mixture of neutral purine [831]. However, it has been found recently that they become very important for anionic forms of nucleobases, adenine and guanine [3436], and for uric acid [37, 38].…”
Section: Introductionmentioning
confidence: 99%