期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 144, 期 25, 页码 11413-11424出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.2c04179
关键词
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资金
- NIH [S10OD024998]
- U.S. DOE Office of Science User Facility [DE-AC02-05CH11231]
The results of the study show that polyanionic gallium-based cages can accelerate the cyclization reactions of pentadienyl alcohols due to substrate cage interactions, preferential binding of reactive conformations of substrate/H3O+ pairs, and increased substrate basicity.
The results of quantum chemical and molecular dynamics calculations reveal that polyanionic gallium-based cages accelerate cyclization reactions of pentadienyl alcohols as a result of substrate cage interactions, preferential binding of reactive conformations of substrate/H3O+ pairs, and increased substrate basicity. However, the increase in basicity dominates. Experimental structure-activity relationship studies in which the metal vertices and overall charge of the cage are varied confirm the model derived via calculations.
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