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02208nam a2200361Ia 4500 |
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10.1063-10.0009734 |
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220510s2022 CNT 000 0 und d |
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|a 1063777X (ISSN)
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|a Tautomers of 6-thiopurine in low-temperature Ar matrices: FTIR spectroscopy analysis and quantum mechanical calculations
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|b American Institute of Physics Inc.
|c 2022
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|z View Fulltext in Publisher
|u https://doi.org/10.1063/10.0009734
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|a The structures and vibrational spectra of 6-thiopurine (6TP) molecules in an isolated state were studied by the spectroscopic and computational methods. FTIR spectra of 6TP molecules isolated in low-temperature Ar matrices (at 11 K) were obtained in the infrared range 3800-200 cm-1. The optimized structures of tautomers, model clusters and the population of tautomers were estimated by the DFT, MP2 and CCSD(T) methods. The vibrational spectra were calculated by the DFT/B3LYP method with different basis sets [6-311++G(df,pd), aug-cc-pVDZ, aug-cc-pVTZ] and the MP2/aug-cc-pVDZ/anharmonic method. In the spectral range of 1700-200 cm-1 of the experimental FTIR spectra, five combination modes enhanced by the Fermi resonance were observed. Fermi resonances with the participation of librational modes of domestic molecules were found in the 600-500 cm-1 region. It was revealed that the incorporation of 6TP between the closest packing planes of Ar lattice leads to a significant increase in the frequency of two out-of-plane "butterfly"modes. © 2022 Author(s).
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|a Ar-matrix
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|a CCSD
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|a Fermi resonances
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|a Fourier transform infrared spectroscopy
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|a FTIR
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|a FTIR spectroscopy
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|a Infrared range
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|a Lows-temperatures
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|a Molecules
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|a Optimized structures
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|a Quantum theory
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|a Quantum-mechanical calculation
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|a Resonance
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|a Spectra's
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|a Temperature
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|a Vibrational spectra
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|a Adamovicz, L.
|e author
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|a Ivanov, A.Yu.
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|a Karachevtsev, V.A.
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|a Stepanian, S.G.
|e author
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|t Low Temperature Physics
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