Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Gladis L. Sosa"'
Autor:
Gabriel J. Buralli, Andre N. Petelski, Nélida M. Peruchena, Gladis L. Sosa, Darío J. R. Duarte
Publikováno v:
Molecules, Vol 22, Iss 11, p 2034 (2017)
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are
Externí odkaz:
https://doaj.org/article/4ac25f4b50624718a0789d79398ac6e9
Publikováno v:
The Journal of Physical Chemistry A. 114:552-562
Density functional theory (DFT) and atoms in molecules theory (AIM) were used to study the characteristic of the noncovalent interactions in complexes formed between Lewis bases (NH(3), H(2)O, and H(2)S) and Lewis acids (ClF, BrF, IF, BrCl, ICl, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::313624ab771e5e0377df0aaf281feaab
https://doi.org/10.1021/jp907550k
https://doi.org/10.1021/jp907550k
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 722:65-78
In this work, the topology of the electronic charge density is applied to study the hydrogen bonds for all compounds analogues of the nucleosides derivatives of the AZT (denoted 1 ) with X=CH3, and its derivatives substituted in C 5 with X=–H ( 2 )
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6729babbbb9abae5703ef71c49f6f636
https://doi.org/10.1016/j.theochem.2004.12.039
https://doi.org/10.1016/j.theochem.2004.12.039
Publikováno v:
The Journal of Physical Chemistry A. 108:4347-4356
In this work we present a systematic HF/6-311++G** study of the topology of the Laplacian of the electronic density for 11 carbocations, generated upon the insertion of a proton into the C−C or C−H bonds during the protonation of n-butane, two 2-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1cd5aa0e29564e7b671ba715fb4b54f
https://doi.org/10.1021/jp049717p
https://doi.org/10.1021/jp049717p
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 577:219-228
A topological analysis of two model systems in which different CH…O hydrogen bonds exist is performed in order to characterize them. It is found that it is necessary to analyze the topological properties of the acceptor atom involved in the hydr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5bf12e6b59ada4e1e6c5c0e5e01110ac
https://doi.org/10.1016/s0166-1280(01)00670-4
https://doi.org/10.1016/s0166-1280(01)00670-4
Autor:
N. G. Fidanza, Fernando D. Suvire, Ricardo D. Enriz, Gladis L. Sosa, Rosana M. Lobayan, Nelida Maria Peruchena
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 543:185-193
A conformational study of the molecule Lamivudine (3TC), or cis-1-[2′-hydroxymethyl-5′-(1,3-oxathiolanyl)] cytosine, was carried out. Rotation about the C–N bond (ϕ1) and about the C–CH2(OH) bond (ϕ2), which connects the hydroxymethyl group
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f61b34841051b2b75e6624c9f34bbbee
https://doi.org/10.1016/s0166-1280(01)00346-3
https://doi.org/10.1016/s0166-1280(01)00346-3
In this work, we present a topological study of the Laplacian of the electronic density using a 6-311++G** basis set, at Hartree-Fock (HF) and second-order Møller-Plesset (MP2) (full-electron and frozen-core) levels of theory, for the carbocations 2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22dfc4178edf39f91a1fe7cc2e49af76
https://pubs.acs.org/doi/abs/10.1021/jp0469923
https://pubs.acs.org/doi/abs/10.1021/jp0469923
Autor:
Buralli, Gabriel J.1,2 gajebu@hotmail.com, Petelski, Andre N.2,3 andrepetelski@gmail.com, Peruchena, Nélida M.1,2 arabeshai@yahoo.com.ar, Sosa, Gladis L.1,2,3 glaurasosa@yahoo.com.ar, Duarte, Darío J. R.1,2 djr_duarte@hotmail.com
Publikováno v:
Molecules. Nov2017, Vol. 22 Issue 11, p2034. 17p.
Publikováno v:
Journal of Molecular Modeling; Sep2017, Vol. 23 Issue 9, p1-13, 13p
Publikováno v:
Structural Chemistry; Aug2017, Vol. 28 Issue 4, p911-924, 14p