Regularities of the trans-Influence of Ligand L on the Energy Characteristics of the Metastable Isomers of trans-[RuX_4(NO)L]~q (L=H_2O,NH_3,Pyrazine,Cl~-,OH~-,CN~-,NO_2~-;X=Cl~-,NH_3)

摘要

The geometric structures of the ground state and metastable isomers of the nitroso complexes trans-[RuCl_4(NO)L]~q(L=H_2O,NH_3,pyrazine(Pz),q=-1;Cl~-,OH~-,CN~-NO_2~-,q=-2)and cis[RuCl_4(NO)L]~q(L=Pz,q=-1) were optimized in terms of the density functional theory.The variation of the trans-ligand L influences the relative energy of the metastable isomer with a side NO coordination.The presence of pi-acceptor sub-stituents in the trans-ligand L decreases the energy.