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71
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33845951109
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def is defined here as the deviation of the C-H bond connected to the benzylic reaction center from the plane defined by the two C-C bonds attached to this same center.
-
def is defined here as the deviation of the C-H bond connected to the benzylic reaction center from the plane defined by the two C-C bonds attached to this same center.
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72
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33845940090
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The following overall charges of the DMAP moiety in benzhydryl cation adduct 3f have been calculated: RHF/6-31G(d)//MP2(fc)/6-31G(d); +0.568 (Mulliken), +0.663 (NPA); MP2(fc)/6-31G(d)//MP2(fc)/6-31G(d): +0.621 (Mulliken), +0.679 (NPA); MP2(fc)/631+G(d)//MP2(fc)/6-31G(d): +1.159 (Mulliken), +0.676 (NPA): MP2(fc)/6-31G(d,p)//MP2(fc)/6-31G(d): +0.616 (Mulliken), +0.679 (NPA).
-
The following overall charges of the DMAP moiety in benzhydryl cation adduct 3f have been calculated: RHF/6-31G(d)//MP2(fc)/6-31G(d); +0.568 (Mulliken), +0.663 (NPA); MP2(fc)/6-31G(d)//MP2(fc)/6-31G(d): +0.621 (Mulliken), +0.679 (NPA); MP2(fc)/631+G(d)//MP2(fc)/6-31G(d): +1.159 (Mulliken), +0.676 (NPA): MP2(fc)/6-31G(d,p)//MP2(fc)/6-31G(d): +0.616 (Mulliken), +0.679 (NPA).
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