Methane Activation by (n=0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

Autor: Maíra dos Santos Pires, Lívia C. T. Lacerda, Teodorico C. Ramalho, Alexandre A. de Castro, Telles Cardoso Silva, Marcus V. J. Rocha

Publikováno v: ChemistrySelect. 4:7912-7921

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::374560506f4907ccc6482b7a8cc27959
https://doi.org/10.1002/slct.201901166

Methane C–H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbomn+ (m = 1, 2; n = 0, 1, 2)

Autor: Telles Cardoso Silva, Marcus V. J. Rocha, K.J. de Almeida, Hélio A. Duarte, Teodorico C. Ramalho, J.L. Neto, M.N. de Miranda

Publikováno v: Journal of Organometallic Chemistry. 802:49-59

The catalytic properties of NbO m n + (m = 1, 2; n = 0, 1, 2) on the methane C–H bond activation were investigated using B3LYP and CCSD(T) calculations. The spin–orbit relativistic effects were evaluated by means of ZORA approximations. The main

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ff296839d55834a1f6fb2063b466d59b
https://doi.org/10.1016/j.jorganchem.2015.11.015

Nature of the Ru-No coordination bond: Kohn-Sham molecular orbital and energy decomposition analysis

Autor: F. Matthias Bickelhaupt, Jordi Poater, Sérgio E. Galembeck, Marcus V. J. Rocha, Renato Pereira Orenha

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Orenha, R P, Rocha, M V J, Poater, J, Galembeck, S E & Bickelhaupt, F M 2017, ' Nature of the Ru−NO Coordination Bond : Kohn–Sham Molecular Orbital and Energy Decomposition Analysis ', ChemistryOpen, vol. 6, no. 3, pp. 410-416 . https://doi.org/10.1002/open.201700028
ChemistryOpen, 6(3), 410-416. John Wiley and Sons Inc.
Chemistryopen (Weinheim), 6, 3, pp. 410-416
Chemistryopen (Weinheim), 6, 410-416
ChemistryOpen

We have analyzed structure, stability, and Ru−NO bonding of the trans-[RuCl(NO)(NH3)4]2+ complex by using relativistic density functional theory. First, we focus on the bond dissociation energies associated with the three canonical dissociation mod

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be979fb3b0d32a8fd3bf7ff38dccfd34

Influence of pH and of the Interactions Involved in Etheramine Removal in Kaolinite: Insights about Adsorption Mechanism

Autor: Teodorico C. Ramalho, Zuy M. Magriotis, Marcus V. J. Rocha, Priscila F. de Sales, Paulo Vitor Brandão Leal

Publikováno v: The Journal of Physical Chemistry C. 117:21788-21794

As the adsorption process involves interactions between molecules of the adsorbate and the surface of the adsorbent material, theoretical studies are developed with the aim of elucidating the mechanism. In this work, the influence of pH on adsorption

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d41e358e2f40e7342a72929640844d06
https://doi.org/10.1021/jp4054764

Synthesis, Structural Characterization, and Thermal Properties of the Poly(methylmethacrylate)/δ-FeOOH Hybrid Material: An Experimental and Theoretical Study

Autor: Silviana Corrêa, Márcio C. Pereira, Adilson C. Silva, Maíra dos Santos Pires, Teodorico C. Ramalho, Marcus V. J. Rocha, Elaine F. F. da Cunha, Lívia C. T. Lacerda, Angela Dayana Barrera De Brito, Francisco G.E. Nogueira

Publikováno v: Journal of Nanomaterials, Vol 2016 (2016)
Repositório Institucional da UFOP
Universidade Federal de Ouro Preto (UFOP)
instacron:UFOP

Theδ-FeOOH/PMMA nanocomposites with 0.5 and 2.5 wt.% ofδ-FeOOH were prepared by grafting 3-(trimethoxysilyl)propyl methacrylate on the surface of the iron oxyhydroxide particles. The FTIR spectra of theδ-FeOOH/PMMA nanocomposites showed that the s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::beacb8fd4f020f5bcd708d96f7e5da72