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Calculations on the zero-field splitting parameters of the phosphrescent triplet states of nitrogen containing aromatics
Affiliation:1. State Key Laboratory of Chemo/Biosensing and Chemometrics, Laboratory of Tobacco Chemistry, College of Chemistry and Chemical Engineering, Hunan University, Changsha, 410082, PR China;2. College of Life Science, Yangtze University, Jingzhou, 434025, PR China;3. Technology Center of China Tobacco Hunan Industrial Co., Ltd., Changsha 410007, PR China;1. State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution Control, School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China;2. Key Laboratory of Digital Earth Science, Institute of Remote Sensing and Digital Earth, Chinese Academy of Sciences, Beijing, China;3. Guangdong Provincial Key Laboratory of Soil and Groundwater Pollution Control, School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China;4. State Key Laboratory of Information Engineering in Surveying, Mapping and Remote Sensing, Wuhan University, Wuhan 430079, China;5. Shenzhen Municipal Engineering Lab of Environmental IoT Technologies, Shenzhen 518055, China;1. GW Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States;2. School of Civil and Environmental Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States;3. Department of Civil and Environmental Engineering, Northwestern University, Evanston, IL 60208, United States
Abstract:The semi-empirical method introduced by van der Waals and ter Maten for calculating ZFS parameters of phosphorescent homocyclic aromatic hydrocarbons is extended to nitrogen containing analogs. The theoretically obtained ZFS values are compared with the experimental ones. The reliability of the extended method is briefly discussed.
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