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The experimentally determined Ag1'...P3 interatomic distance in 2 is 2.914 2 Å whereas the DFT-predicted value is 2.79 Å. Since the theoretical value is comparable to experimentally determined Ag-P bond lengths in 4 in particular Ag1-P5' 2.787 6 Å, bonds between P3 and the appropriate silver atoms have been drawn in the structures of the models H2a, b. Given that the P2-P3 edges in 2 are elongated to the same extent that the P2-P3 and P5-P6 edges in 4 are, it may be more appropriate to consider the silver atoms in 2 as coordinating to the P2-P3 edges and not just to the P2 atoms
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The experimentally determined Ag1'...P3 interatomic distance in 2 is 2.914 (2) Å whereas the DFT-predicted value is 2.79 Å. Since the theoretical value is comparable to experimentally determined Ag-P bond lengths in 4 (in particular Ag1-P5' 2.787 (6) Å), bonds between P3 and the appropriate silver atoms have been drawn in the structures of the models H2a, b. Given that the P2-P3 edges in 2 are elongated to the same extent that the P2-P3 and P5-P6 edges in 4 are, it may be more appropriate to consider the silver atoms in 2 as coordinating to the P2-P3 edges and not just to the P2 atoms.
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Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
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