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In principle, the exothermicity of the reactions in Schemes 2 and 3 can be compared to that found experimentally, i.e., by use of enthalpies of formation of the diverse organoselenium compounds as determined by suitable calorimetric measurements. However, as evidenced by the review of Tel'noi, V. I.; Sherman, M. S. Usp. Khim. 1995, 64, 330,it is quite clear that such measurements for selenium-containing compounds are arduous, even by standards of the study of general organic compounds.
-
(c) In principle, the exothermicity of the reactions in Schemes 2 and 3 can be compared to that found experimentally, i.e., by use of enthalpies of formation of the diverse organoselenium compounds as determined by suitable calorimetric measurements. However, as evidenced by the review of Tel'noi, V. I.; Sherman, M. S. Usp. Khim. 1995, 64, 330,it is quite clear that such measurements for selenium-containing compounds are arduous, even by standards of the study of general organic compounds.
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53049084268
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For If the ENB values obtained at the CCSD(T), MP2, and BHandHLYP levels of theories are 10.5, 10.9, and 10.3 kcal/mol, respectively. All the calculations are done using cc-pVDZ basis set. (More details are available in ref 11b.)
-
For If the ENB values obtained at the CCSD(T), MP2, and BHandHLYP levels of theories are 10.5, 10.9, and 10.3 kcal/mol, respectively. All the calculations are done using cc-pVDZ basis set. (More details are available in ref 11b.)
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See further details of NBO analysis in Table S1in the Supporting Information.
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See further details of NBO analysis in Table S1in the Supporting Information.
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73
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53049103824
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See Figure S1 in the Supporting Information.
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See Figure S1 in the Supporting Information.
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74
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See Table S2 in the Supporting Information for further details.
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See Table S2 in the Supporting Information for further details.
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75
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1H chemical shifts and HDR and OP methods.
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1H chemical shifts and HDR and OP methods.
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