Zobrazeno 1 - 10
of 101
pro vyhledávání: '"J.S. Redinha"'
Autor:
J.S. Redinha, A. J. Lopes Jesus
Publikováno v:
Structural Chemistry. 27:809-820
A detailed energetic and structural analysis of indole derivatives is performed by combining the results of B3LYP calculations with the data provided from the application of the natural bond orbital (NBO) theory. The following electron-donating and e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a72fcc4f932f2d23be862ca8189382ca
https://doi.org/10.1007/s11224-015-0635-3
https://doi.org/10.1007/s11224-015-0635-3
Autor:
A. J. Lopes Jesus, J.S. Redinha
Publikováno v:
Structural Chemistry. 26:655-666
Theoretical calculations performed on the methoxyindole isomers using the B3LYP, MP2, and MP4 methods combined with the 6-311++G(d,p) and 6-311++G(3df,3pd) basis sets reveal that the preferred conformation exhibited by all isomers has the exocyclic g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::47b740c5243c6bd7c55b323357cbbea8
https://doi.org/10.1007/s11224-014-0520-5
https://doi.org/10.1007/s11224-014-0520-5
Autor:
A. J. Lopes Jesus, J.S. Redinha
Publikováno v:
Journal of Molecular Structure. 1067:104-111
Solutions of the cis and trans isomers of 1,2-cyclohexanediol in carbon tetrachloride, with concentrations varying from 1 to 30 mM and 2 to 20 mM, respectively, are studied by infrared spectroscopy. A peak-fitting analysis of the OH stretching region
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8ecb46d78af7d3835951a72fcb9dd73
https://doi.org/10.1016/j.molstruc.2014.02.066
https://doi.org/10.1016/j.molstruc.2014.02.066
Publikováno v:
The Journal of Physical Chemistry B. 116:5019-5027
The structure of mono- and diprotonated cyclohexyldiamine isomers in aqueous solution is investigated theoretically by the application of the CPCM continuum solvation model combined with the MP2/aug-cc-pVDZ model chemistry. The calculated Gibbs energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e6f89b8c884c18f3453ff75dff58abc
https://doi.org/10.1021/jp3011712
https://doi.org/10.1021/jp3011712
Autor:
J.S. Redinha, A. J. Lopes Jesus
Publikováno v:
The Journal of Physical Chemistry A. 115:14069-14077
In this paper, the N(+)-H···N, N(+)-H···O, and O-H···O(-) charge-assisted intramolecular hydrogen bonds (CAHBs) are investigated using different theoretical approaches. Monocharged cyclohexyldiamines (CHDA), aminocyclohexanols (ACHO), and cy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae3f21f738bb4d521ee7f4effeaa079c
https://doi.org/10.1021/jp206193a
https://doi.org/10.1021/jp206193a
Autor:
A. J. Lopes Jesus, J.S. Redinha
Publikováno v:
Structural Chemistry. 22:999-1006
Quantum chemical calculations employing the MP2/aug-cc-pVDZ model chemistry have been used to investigate the structure of mono- and diprotonated forms of cyclohexyldiamine (CHDA) isomers. The strength of the intramolecular hydrogen bonds and ion–d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2931483b4cee401a958f9164cc121774
https://doi.org/10.1007/s11224-011-9786-z
https://doi.org/10.1007/s11224-011-9786-z
Publikováno v:
Computational and Theoretical Chemistry. 964:32-39
A full exploration of the conformational space of mono and di-amino derivatives of cyclohexane have been performed using the second-order Moller-Plesset approximation method (MP2) and the aug-cc-pVDZ basis set. These data were further complemented by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3e606345cfcc2a7d226c6b50e261695
https://doi.org/10.1016/j.comptc.2010.11.031
https://doi.org/10.1016/j.comptc.2010.11.031
Autor:
J.S. Redinha, Mário T. S. Rosado, M. S. C. Cruz, Ricardo A. E. Castro, Sandra C.C. Nunes, João Canotilho
Publikováno v:
Journal of Thermal Analysis and Calorimetry. 100:423-429
The growth of atenolol, pindolol and betaxolol hydrochloride from melt was investigated by differential scanning calorimetry (DSC) and polarized light thermal microscopy (PLTM). Phase transitions occurring on cooling and subsequent reheating runs per
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10613204287ba5b34632a9ae3a33fc0d
https://doi.org/10.1007/s10973-009-0645-8
https://doi.org/10.1007/s10973-009-0645-8
Autor:
J.S. Redinha, A. J. Lopes Jesus
Publikováno v:
Journal of Molecular Structure. 938:156-164
FTIR spectra of crystalline erythritol and L -threitol were recorded between 4000 and 400 cm −1 , at temperatures ranging from 298 K to 15 K. The most important bands were assigned by comparing the experimental and theoretical spectra. The latter w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a729eb49a2d4ea53075412d3fc8ae089
https://doi.org/10.1016/j.molstruc.2009.09.018
https://doi.org/10.1016/j.molstruc.2009.09.018
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 867:101-106
All possible conformers of 2-Isopropylaminoethanol (2-IPAE) have been optimized in aqueous solution at the DFT level of theory [B3LYP/6-311++G(d,p)] using the conductor-like polarizable continuum model (CPCM). The Gibbs energies of solvation of all c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1c9e3e70dbc4ef94623a2522ccf895ca
https://doi.org/10.1016/j.theochem.2008.07.029
https://doi.org/10.1016/j.theochem.2008.07.029