O uso de pseudopotenciais e modelos HF/MP2/DFT na previsão de freqüências vibracionais em complexos metálicos The use of pseudopotentials and HF/MP2/DFT models for the prediction of vibrational frequencies of metal complexes

Autor: Tiago Giannerini, Claudio Alberto Téllez Soto, Eduardo Hollauer

Publikováno v: Química Nova, Vol 27, Iss 2, Pp 206-212 (2004)

Four different pseudopotentials and three methodologies were employed in the calculation of the geometry and the frequencies of metal complexes like [M(NH3)2X2] [X=halogen, M=Zn, Cd], and [Hg(NH3)2]Cl2. The vibrational assignments were carefully chec

Externí odkaz: https://doaj.org/article/36b9401e386448219212b0742d8fffab

An experimental and theoretical study of the electronic spectra of tetraethylammonium [tris(1,3-dithiole-2-thione-4,5-dithiolato)M] and tetraethylammonium [tris(1,3-dithiole-2-one-4,5-dithiolato)M], for M = Sn(IV) and Sb(V)

Autor: Glaucio B. Ferreira, Nadia M. Comerlato, Henrique C.S. Junior, Victor Hugo Malamace da Silva, Eduardo Hollauer

Publikováno v: Journal of Molecular Structure. 1223:129219

Metal-dmit complexes and related compounds have been studied extensively over the last few decades. Experimental reports of its UV-Vis spectra present the main spectroscopic features, although many details of the electronic structure still have to be

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::64b8fd777837a2cbf82b6c02030bb19c
https://doi.org/10.1016/j.molstruc.2020.129219

Predictive QSPR analysis of corrosion inhibitors for super 13% Cr steel in hydrochloric acid

Autor: Luiz E.P. Borges, José Antônio da Cunha Ponciano Gomes, Eduardo Hollauer, Sheila Pressentin Cardoso

Publikováno v: Brazilian Journal of Chemical Engineering, Volume: 24, Issue: 4, Pages: 547-559, Published: DEC 2007
Brazilian Journal of Chemical Engineering v.24 n.4 2007
Brazilian Journal of Chemical Engineering
Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ
Brazilian Journal of Chemical Engineering, Vol 24, Iss 4, Pp 547-559 (2007)

An experimental and theoretical study on the inhibition corrosion efficiencies of twenty three compounds in hydrochloric acid (15% w/v) on 13% Cr modified stainless steel (martensitic) has been carried out. This inhibitor set includes amines, thioure

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aead854a544a61a77bdeda5523d7202d
https://doi.org/10.1590/s0104-66322007000400008

Configuration interaction and relaxation effects on generalized and optical oscillator strengths of the H2O molecule: The X1A1→A1B1 transition

Autor: Itamar Borges, Eduardo Hollauer, Tiago Giannerini

Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 155:40-46

Generalized and optical oscillator strengths for the X1A1 → A1B1 transition in H2O were computed. Several wavefunctions with variable correlation levels, ranging from complete active space self consistent field to multireference configuration inter

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6c29ccf880f2b243efc6496bcb5873ed
https://doi.org/10.1016/j.elspec.2006.12.035

Raman spectroscopic study on the formation of an adduct of acetonitrile with formamide

Autor: Octavio A. C. Antunes, Eduardo Hollauer, Wagner A. Alves

Publikováno v: Vibrational Spectroscopy. 40:257-262

Raman spectra of binary mixtures of acetonitrile (ACN) and formamide (FA) in different compositions were obtained. The appearance of a new band at 2257 cm−1, whose intensity shows large dependence on the FA concentration, is assigned to a FA–ACN

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::50b73082aafa121d6450a2df203cf394
https://doi.org/10.1016/j.vibspec.2005.10.004