Bonding Dissociation Energy of M-NO bonding on [Ru(L1)L2NO]n complexes

Nitric oxide (NO) is involved in a series of biologic process in the human organism, like antitumor activity, blood pressure control and neurotransmissor1. The maximization of that activity depends of the efficient carrier and the proper release rate. Ruthenium complexes of the type trans-[Ru (L1) 4 (L2) in] n + are known. Os resultados indicam que a taxa de liberação do ligante NO pode ser otimizada por uma substituição adequada ligante L trans ao NO. as efficient NO carriers. The release rate depends on the metal-NO bonding strength, that by your time and affected by intensity of metal link-L2 in the position trans to no. In this work are calculated by ab initio DFT method, the bonding dissociation energy (BDE) to three Ruthenium-NO trans-[Ru(L1)4(L2)NO]n+, where L1 is NH3 for all complexes, and L2 is NH3, pyrazine or P(OEt)3. The calculation were performed for both normal (NO+) and reduced (new host.) species. There used the hybrid DFT B3LYP functional and DGDZVP basis for Ru and 6-31+g (d, p) for all the other atoms. The table below shows the results of the calculation for the reaction: [Ru(L1)4(L2)NO] Ru(L1)4(L2) + NO +ΔE . Values in (ΔE* ) are corrected for Free Gibbs Energy