Zobrazeno 1 - 10 of 102 pro vyhledávání: '"Sérgio E. Galembeck"'
1
Akademický článek
Aplicação da química quântica computacional no estudo de processos químicos envolvidos em espectrometria de massas Application of computational quantum chemistry to chemical processes involved in mass spectrometry
Autor: Ricardo Vessecchi, Sérgio E. Galembeck, Norberto P. Lopes, Paulo G. B. D. Nascimento, Antônio E. M. Crotti
Publikováno v: Química Nova, Vol 31, Iss 4, Pp 840-853 (2008)
The field of application of mass spectrometry (MS) has increased considerably due to the development of ionization techniques. Other factors that have stimulated the use of MS are the tandem mass spectrometry (MS/MS) and sequential mass spectrometry
Externí odkaz: https://doaj.org/article/e8fa008b9c7b4e938fe78d3601368515
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2
Akademický článek
Efeitos de substituintes na ligação de hidrogênio do 3-hidroxipropenal
Autor: Valéria C. F. Rustici, Giovanni F. Caramori, Sérgio E. Galembeck
Publikováno v: Química Nova, Vol 29, Iss 6, Pp 1187-1192 (2006)
The effect of substituents on the energies and geometries of 3-hydroxypropenal was studied using the B3LYP/6-311++G(d,p) model. The hydrogen bond energies indicate that the strongest donors and the weakest acceptors present the highest and the weakes
Externí odkaz: https://doaj.org/article/4113a551c72c4167a14c3e31c2898df4
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3
Akademický článek
Qual o sítio de reação? Um experimento computacional
Autor: Sérgio E. Galembeck, Giovanni F. Caramori
Publikováno v: Química Nova, Vol 26, Iss 6, Pp 957-959 (2003)
A computational quantum chemistry experiment is described on the determination of the most reactive atom in a molecule for a reaction. The reaction studied was the S N2 of 4-(dimethylamino)pyridine and methyl iodide. Several indexes (HOMO coefficent,
Externí odkaz: https://doaj.org/article/e3f6c2ec7fc3405f9cd0be7d9f17f9b4
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4
Through-Bond and Through-Space Interactions in [2,2]Cyclophanes
Autor: Renato L. T. Parreira, Letícia Bermudes Peixoto, Renato Pereira Orenha, Rafael Martinez Madeira, Sérgio E. Galembeck
Publikováno v: Journal of the Brazilian Chemical Society, Volume: 32, Issue: 7, Pages: 1447-1455, Published: 02 JUL 2021
Journal of the Brazilian Chemical Society v.32 n.7 2021
Journal of the Brazilian Chemical Society
Sociedade Brasileira de Química (SBQ)
instacron:SBQ
The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d027770a1450acb6bfd22ff8de238b2
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000701447&lng=en&tlng=en
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5
Understanding the Fe-CO bond through the electronic structure of Fem+(CO)6-nLn, m = 2, 3, n = 0–3, L = Cl−, Br−, H2O or NH3
Autor: Sérgio E. Galembeck, M. Pelegrini
Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Carbon monoxide (CO) exerts various protective effects on the body. Drugs known as CORMs (CO-releasing molecules) can continuously release small doses of CO into diseased tissues and cells. Transition metals interact strongly with the carbonyl group,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e09aac3b0cce0f5ab003d54a6511c705
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6
Understanding the Fe-CO bond through the electronic structure of Fe
Autor: M, Pelegrini, Sérgio E, Galembeck
Publikováno v: Journal of molecular modeling. 27(5)
Carbon monoxide (CO) exerts various protective effects on the body. Drugs known as CORMs (CO-releasing molecules) can continuously release small doses of CO into diseased tissues and cells. Transition metals interact strongly with the carbonyl group,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::bb4319efa1dc3d6e3e870b85178c4df0
https://pubmed.ncbi.nlm.nih.gov/33942180
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7
The usefulness of energy decomposition schemes to rationalize host–guest interactions
Autor: Vitor M Besen, Renato L. T. Parreira, Giovanni F. Caramori, Sérgio E. Galembeck, Renato Pereira Orenha, Glaucio R. Nagurniak, Alvaro Muñoz-Castro, Ina Østrøm, Alexandre O. Ortolan
Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
This perspective focuses on the crucial role that energy decomposition schemes play in elucidating the physical nature of non-covalent interactions in supramolecular systems, particularly from the point of view of host-guest systems stabilized by non
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c49e7e5f0dd39cca3296e329d931bfb
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8
Recovery of acetophenones from acetophenone hydrazones using ultraviolet radiation and chlorinated solvents: an experimental and theoretical investigation
Autor: Cleverton S. Fernandes, Sérgio E. Galembeck, Danilo Eduardo Martins, Rodrigo M. Pontes, Ernani A. Basso, Rafael Martinez Madeira
Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
We report the complete recover of ketones from their corresponding hydrazones under UV-radiation. A series of - CH 3 , –H and - NO 2 p-substituted acetophenone hydrazones was prepared and subjected to irradiation experiments using UV light (254 nm)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fd94a374410af732e987356fefeb441
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9
The influence of the negative hyperconjugation is relevant for the analysis of the π-π* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?
Autor: Sérgio E. Galembeck, Ricardo Vessecchi, Renato Pereira Orenha
Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
We have studied prop-2-en-1-imine (1), prop-2-enal (2), ethane-1,2-diimine (3), ethanedial (4), and 2-iminoacetaldehyde (5) to investigate the influence of the negative hyperconjugation in π-π* interaction with the substitution of =CH2 by =NH and/o
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fde49f2e7874358f15d0cf4abe1a2b0
https://doi.org/10.1007/s11224-017-1070-4
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10
How does the total charge and isomerism influence the Ru–NO ammine complexes?
Autor: Sérgio E. Galembeck, Elia Tfouni, Renato Pereira Orenha
Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Nitric oxide plays an important role in several physiological processes. This study investigates model ruthenium ammine coordination compounds to control NO bioavailability: cis-[RuCl(NO)(NH3)4]+ (1+), cis-[RuCl(NO)(NH3)4]2+ (12+), cis-[RuCl(NO)(NH3)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70d4f67a77b072a55b43ff534802c257
https://doi.org/10.1039/c8cp00865e
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