The excited states of mustard and related alkyl sulfides have been calculated using time-dependent density functional theory. Among the seven commonly used density functionals, PBE0 exhibits the most accurate excited energy, while the Pearson-related coefficient of calculated energies and experimental peaks reaches 0.98. Boltzmann average analysis reveals that excited energies of different conformers are almost the same. The calculated excited states of mustard come to 5.56 and 6.00 eV, which are assigned as n → σ* transition by the natural transition orbital visualization. Besides, sulfur ethers with C2ν symmetry show similar ultraviolet properties as mustard, whereas the excited states of simulated agents with the SCH2CH2Cl group differ from mustard.
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Abstract of article is published in Zhurnal Prikladnoi Spektroskopii, Vol. 87, No. 3, p. 505, May–June, 2020.
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Yuanpeng, Z., Haitao, W., Chao, S. et al. Excited States Calculation of Some Alkyl Sulfides with Time-Dependent Density Functional Theory. J Appl Spectrosc 87, 531–537 (2020). https://doi.org/10.1007/s10812-020-01035-w
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DOI: https://doi.org/10.1007/s10812-020-01035-w