EXCITED STATES CALCULATION OF SOME ALKYL SULFIDES WITH TIME DEPENDENT DENSITY FUNCTIONAL THEORY
Abstract
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.
Supporting agencies: This work was financially supported by the Chinese National Natural Science Foundation (21177158, 21876202) and Special-Funded Program on National Key Scientific Instruments and Equipment Development (2013YQ060615).
About the Authors
Zh. Yuanpeng
State Key Laboratory of NBC Protection for Civilians
China
Beijing 102205
China
Beijing 102205
W. Haitao
State Key Laboratory of NBC Protection for Civilians
China
Beijing 102205
China
Beijing 102205
S. Chao
State Key Laboratory of NBC Protection for Civilians
China
Beijing 102205
China
Beijing 102205
B. Yun
State Key Laboratory of NBC Protection for Civilians
China
Beijing 102205
China
Beijing 102205
Zh. Jing
State Key Laboratory of NBC Protection for Civilians
China
Beijing 102205
China
Beijing 102205
S. Hao
Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University
China
Jilin 130024
China
Jilin 130024
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Review
For citations:
Yuanpeng Zh., Haitao W., Chao S., Yun B., Jing Zh., Hao S. EXCITED STATES CALCULATION OF SOME ALKYL SULFIDES WITH TIME DEPENDENT DENSITY FUNCTIONAL THEORY. Zhurnal Prikladnoii Spektroskopii. 2020;87(3):505(1)-505(7).
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