Influence of transition metals on halogen-bonded complexes of MCCBr center dot center dot center dot NCH and HCCBra center dot center dot center dot NCM ' (M, M ' = Cu, Ag, and Au)
We have performed quantum chemical calculations for the MCCBra (TM) a (TM) a (TM) NCH and HCCBra (TM) a (TM) a (TM) NCM' (M, M' = Cu, Ag, and Au) halogen-bonded complexes at the MP2 level. The results showed that the transition metals have different influences on the halogen bond donor and the electron donor. The transition metal atom in the former makes the halogen bond weaker, and that in the latter causes it to enhance. Molecular electrostatic potential and natural bond orbital analysis were carried out to reveal the nature of the substitution.
transition metal halogen bond donor electron donor molecular electrostatic potential nbo