期刊
RSC ADVANCES
卷 7, 期 84, 页码 53043-53047出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ra10678e
关键词
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资金
- National Key Basic Research Program of China [2013CB933402]
- Natural Science Foundation of China [21290174, 21401009]
- Beijing Municipal Commission of Education
- University of Science and Technology Beijing
Herein, a density functional calculation method was used to explore the formation mechanism of a metal-free, homobinuclear phthalocyanine dimer. The result not only well rationalizes the Pc dimer formation starting from 1,2-diamino-9,10,16,17,23,24-hexa-(2,6-dimethylphenoxy)-tribenzotetrazaporphyrin (1-OR) through an intricate pathway but, more importantly, also predicts the formation of ammonia during the reaction process; this results in the successful experimental detection of NH4+ in the acidic reaction system. Further experimental efforts have facilitated the isolation of one of the theoretically revealed reaction intermediates di-[2-amino-7,8,14,15,21,22-hexa-(2,6-dimethylphenoxy)-tribenzotetrazaporphyrinato]-amine (9-OR); this indicates the significance of combining experimental with DFT calculation method towards clarifying the reaction mechanisms.
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