【摘 要】
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Using density functional theory B3LYP and BP86 functional in combination with LANL2DZ(f)basis sets for Au and Ag atoms and 6-311+G** basis set for H,B,C N and O atoms,we have investigated the structur
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Using density functional theory B3LYP and BP86 functional in combination with LANL2DZ(f)basis sets for Au and Ag atoms and 6-311+G** basis set for H,B,C N and O atoms,we have investigated the structures,stability,Wiberg bond indices and electronic spectra of the 12-membered macrometallacyclic complexes of silver and gold with the B-substituent of amido-functionalized 2-borabicyclo[1.1.0] but-1(3)-ene ligands.Calculated results indicated that the lowest-energy structures of silver complex(a)and gold complex(b)as shown in Figure 1 contain planar coordinated carbon(ptC).The vertical transition energies of a and b in CHCl3 solvent are 369.90 and 328.27 nm,respectively,and the emission energies of a and b are 789.82 and 852.47 nm,respectively.
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