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

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

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

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

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