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- W1987787044 abstract "Abstract The geometrical structures, energies and vibrational frequencies of phenylthiyl, diphenyl disulfide and their p -amino-substituted compounds have been calculated by using the B3LYP, HF and (partly) MP2 calculations. The optimized geometries, energies and frequencies of the disulfides were calculated in some conformations. The calculated vibrational frequencies for these molecules have been compared with the reported IR, Raman or transient resonance CARS data. B3LYP/6-31G ∗ frequencies of the in-plane modes are as a whole in agreement with the experimental data. The change of calculated frequencies of the S–S stretching mode as well as other modes for the disulfides is consistent to the experimental values. Preferable two conformations in solution have been suggested for the disulfides." @default.
- W1987787044 created "2016-06-24" @default.
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- W1987787044 date "2000-10-01" @default.
- W1987787044 modified "2023-09-24" @default.
- W1987787044 title "Geometrical structures, energies and vibrational frequencies of phenylthiyl, p -aminophenylthiyl and their disulfides by using quantum chemical calculations" @default.
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- W1987787044 doi "https://doi.org/10.1016/s0166-1280(00)00429-2" @default.
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