Mutual influence between covalent and noncovalent interactions in H3N–MCN–XF (X = H, Li, Cl, Br; M = Ag, Cu, Au)

摘要: The interplay between covalent and noncovalent interactions has been investigated in H3N–MCN–XF (X = H, Li, Cl, Br; M Ag, Cu, Au) complexes using ab initio calculations at the MP2 level of theory. coinage metal as a substituent an irregular enhancing effect (Au < Cu Ag) on strength interaction MCN–XF, while H3N–MCN becomes stronger with reverse order. Interesting cooperativity effects were observed when coexist same complex, they become more prominent for interactions. These have characterised detail structural, spectroscopic, energetic, charge transfer features complexes.