|Support type:||Scholarships in Brazil - Scientific Initiation|
|Effective date (Start):||April 01, 2019|
|Effective date (End):||March 31, 2021|
|Field of knowledge:||Physical Sciences and Mathematics - Chemistry - Physical-Chemistry|
|Principal Investigator:||Renato Pereira Orenha|
|Grantee:||Graziele Cappato Guerra Silva|
|Home Institution:||Pró-Reitoria Adjunta de Pesquisa e Pós-Graduação. Universidade de Franca (UNIFRAN). Franca , SP, Brazil|
The nitric oxide molecule shows a key role in one series of physiologic and physiopathologic processes as, for example, acting as biological messenger in the vasodilation, showing an important role as neurotransmissor, and same related the learning and memoring processes. Ru-NO coordination compounds are used as model for the study of the biodisponibility control of NO through reactions of chemical reduction. Thus, understand the Ru-NO bonding mechanism on the influence of the other ligands in the metal coordination sphere is essential. Therefore, this project has the objective of study the nature of the Ru-NO chemical bond due the ligands influence in cis and trans position to NO group: i) Ã donnor (H- and NH3); ii) À donnor (NH2- and H2O); and iii) À acceptor (CN- and CO). To develop this project, the complexes geometry will be optimized from the BP86/def2-TZVP computational model. The Ru-NO bonding mechanism will be determined through of the Energy Decomposition Analysis, complemented by Natural Orbitals for Chemical Valence methodology.