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dc.creatorSilva, Telles Cardoso-
dc.creatorPires, Maíra dos Santos-
dc.creatorCastro, Alexandre Alves de-
dc.creatorLacerda, Lívia Clara Tavares-
dc.creatorRocha, Marcus Vinícius Juliaci-
dc.creatorRamalho, Teodorico Castro-
dc.identifier.citationSILVA, T. C. et al. Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation. Theoretical Chemistry Accounts, [S.l], v. 137, p. 146-159, Nov. 2018. DOI: 10.1007/s00214-018-2348-3.pt_BR
dc.description.abstractIn the present work, theoretical studies of the reactivity and stability of the NbX5 complexes (X = F, Cl, Br and I) were carried out in the methane C–H bond activation. To study the chemical bonds formation of these complexes, an energy decomposition analysis was performed together with QTAIM calculations. The main results indicated that the interaction and binding energies are higher for NbF5 in relation to the halogen series. The niobium complexes gaps are influenced by the electronegativity of the halogens and the Nb–X bonding lengths. According to the energy diagram, the electrons less connected to the bond are σNb–I; on the other hand, the best electron acceptor is σ*Nb–F. The QTAIM calculations confirmed stronger Nb–X chemical bonds in NbF5 complexes. Regarding the reactivity of the niobium complexes, the overall results indicate better thermodynamic and kinetic conditions for the NbF5 complex.pt_BR
dc.sourceTheoretical Chemistry Accounts (TCA)pt_BR
dc.subjectNiobium pentahalide complexespt_BR
dc.subjectEnergy decomposition analysis (EDA)pt_BR
dc.subjectC-H bond activationpt_BR
dc.subjectLigands effectspt_BR
dc.subjectNiobium complexespt_BR
dc.subjectQuantum theory of atoms in molecules (QTAIM)pt_BR
dc.titleStructure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activationpt_BR
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