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Mo studies on the structure of thianthrene and its cation radicals (the ground state and first excited states) and some of their chemical properties |
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| Affiliation: | 1. Department of Polymer Chemistry and Technology, Kaunas University of Technology, Barsausko g. 59, Kaunas, Lithuania;2. Department of Chemistry and Biochemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan;1. Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China;2. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore |
| Abstract: | The geometry of thianthrene and its cation radicals (the ground state and first excited state) has been studied. Ab initio calculations on thianthrene indicate a folded structure. Ab initio and energy weighted maximum overlap on the thianthrene cation radical and its first excited state reveal a structure very similar to the closed shell system. The results obtained are discussed in relation to the chemical properties of thianthrene. |
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