期刊
JOURNAL OF ORGANIC CHEMISTRY
卷 79, 期 10, 页码 4340-4351出版社
AMER CHEMICAL SOC
DOI: 10.1021/jo500158e
关键词
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资金
- National Basic Research Program [2012CB821600]
- Natural Science Foundation [21390400, 21172112, 21172118]
- State Key Laboratory of Elemento-Organic Chemistry
- Program for New Century Excellent Talents in University [NCET-12-0279]
The pK(a) values of a series of chiral Bronsted acids, including N-triflylphosphoramides, bis(sulfonyl)imides, bis(sulfuryl)imides, dicarboxylic acids, sulfonic acids, and N-phosphinyl phosphoramides, were predicted by using the SMD/M06-2x/6-311++G(2df,2p)//B3LYP/6-31+G(d) method in DMSO. The results revealed that the calculated pK(a) values ranged from -9.06 to 12.18 for different types of acids. The influence of acidic strength on reactivity and stereoselectivity was discussed using the calculated acidity data. Given that the choice of catalyst with appropriate acidity is the primary condition, several new catalyst candidates were designed by calculating corresponding pK(a) values of parent acids.
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