Zwitterionic bergman cyclization triggered polymerization gives access to metal-graphene nanoribbons using a boron metal couple

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All geometries were optimized at the B3LYP/LANL2DZ levels, which frequently performs well for the transition metal compounds using Gaussian 03 program (see SI for reference)76-78. For comparison, B3LYP/6-311+G**/def2-TZVP and PBE0/ 6-311+G**/def2-TZVP calculations were performed for the BC of unsubstituted enediyne and σ-Au(I)-acetylide systems33,37-40,45. For comparison, B3LYP/6-311++G(d,p), PBE0/6-311++G(d,p), and PBE0/LANL2DZ calculations were performed for representative systems containing electronically diverse boryl groups. All IRC calculations were performed using . . .

 



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