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- W2123455788 abstract "Ab initio molecular orbital calculations wereperformed in order to determine the absolute proton affinity andbasicity of some carbenes. For the species CH 2,CF 2, CCl 2 C(OH) 2, and FCOH, theG2(MP2) method was utilized, and we have obtained the values 207.0,177.4, 209.6, 217.3 and 199.9 kcal mol -1, respectively, forthe absolute proton affinities. For CPh 2 and fluorenylidenethe calculation was performed at the HF/DZ+(P)//HF/DZ andMP2/DZ//HF/DZ levels of theory. For CPh 2 we have obtainedan absolute proton affinity of 275.0 kcal mol -1 and, forfluorenylidene, the value is 272.4 kcal mol -1. Theimplication of these results for the carbene reaction mechanism withOH groups is discussed." @default.
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- W2123455788 date "1997-01-01" @default.
- W2123455788 modified "2023-09-26" @default.
- W2123455788 title "Absolute proton affinity and basicity of the carbenes CH2, CF2, CCl2, C(OH)2, FCOH, CPh2 and fluorenylidene" @default.
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- W2123455788 doi "https://doi.org/10.1039/a608011a" @default.
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