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• W2005984384 abstract "The available experimental αC-H BDEs of a variety of amine-containing molecules were examined by using the G3B3 and CBS-Q methods. The verified values were employed to benchmark and calibrate the density functional theory methods. It was found that the (U)BHandH/6-311++G(2df, 2p)//(U)B3LYP/6-31G(d) method was a fast and accurate method for calculating C–H BDEs at nitrogen α-positions. By using the newly benchmarked BHandH method, the αC–H BDEs in a number of nitrogen-containing drug molecules were calculated, where a dramatic variation of the αC–H BDEs was discovered. To understand this variation, the effects of mono- and double-substitution at both carbon and nitrogen atoms on the αC-H BDEs were systematically studied. The origin of the substitution effects was thoroughly discussed in terms of four categories of substituents." @default.
• W2005984384 created "2016-06-24" @default.
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• W2005984384 date "2008-04-01" @default.
• W2005984384 modified "2023-09-24" @default.
• W2005984384 title "Strength of C–H Bonds at Nitrogenα-Position:Implication for Metabolic Stability of Nitrogen-containing Drug Molecules" @default.
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• W2005984384 doi "https://doi.org/10.1002/cjoc.200890147" @default.
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