Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Regiane C. M. U. Araújo"'
Publikováno v:
Química Nova, Vol 35, Iss 10, Pp 2002-2012 (2012)
Externí odkaz:
https://doaj.org/article/75efc4c430e44051aefd24618f822d2c
Publikováno v:
Química Nova, Vol 33, Iss 5, Pp 1155-1162 (2010)
Hydrogen bonds formed through the interaction between a high electronic density center (lone electron pairs, π or pseudo-π bonds) and proton donors cause important electronic and vibrational phenomena in many systems. However, it was demonstrated t
Externí odkaz:
https://doaj.org/article/d51ee31b62b742f5a2fa7a3c72b48d8b
Publikováno v:
Química Nova, Vol 32, Iss 5, Pp 1184-1188 (2009)
We present a theoretical study of solvent effect on C2H5N···HF hydrogen-bonded complex through the application of the AGOA methodology. By using the TIP4P model to orientate the configuration of water molecules, the hydration clusters generated by
Externí odkaz:
https://doaj.org/article/7e45bd5631284d4fbb214bd6cfe1a4fe
Autor:
Boaz G. Oliveira, Regiane C. M. U. Araújo, Flávia S. Pereira, Emmanuela F. Lima, Washington L. V. Silva, Antônio B. Carvalho, Mozart N. Ramos
Publikováno v:
Química Nova, Vol 31, Iss 7, Pp 1673-1679 (2008)
We present a theoretical study of molecular properties in C2H4···2HF, C2H2···2HF and C3H6···2HF trimolecular hydrogen-bonded complexes. From B3LYP/6-311++G(d,p) calculations, the most important structural deformations are related to the C=C
Externí odkaz:
https://doaj.org/article/4d5427b19c834215b3a164b3d90d072f
Autor:
Arquimedes Mariano, Elizete Ventura, Silmar A. do Monte, Claudia F. Braga, Antônio B. Carvalho, Regiane C. M. U. Araújo, Otávio L. Santana
Publikováno v:
Química Nova, Vol 31, Iss 5, Pp 1243-1249 (2008)
Basic concepts that play an important role in some organic reactions are revisited in this paper, which reports a pedagogical experience involving undergraduate and graduate students. A systematic procedure has been applied in order to use widespread
Externí odkaz:
https://doaj.org/article/bffe4114aded48a89f9de69456367394
Publikováno v:
Química Nova, Vol 30, Iss 5, Pp 1167-1170 (2007)
B3LYP/6-31G(d,p) calculations were used to determine the optimized geometries of the C2H4O-C2H2 and C2H4S-C2H2 heterocyclic hydrogen-bonded complexes. Results of structural, rotational, electronic and vibrational parameters indicate that the hydrogen
Externí odkaz:
https://doaj.org/article/473070e7290e4c2ab5fe5037521529ad
Publikováno v:
Química Nova.
Autor:
Henrique C. Chame, Arquimedes M. Pereira, Jose Amaro Neto, Marco A. A. Viana, Regiane C. M. U. Araújo, Boaz Galdino de Oliveira
Publikováno v:
Journal of Molecular Modeling. 23
This theoretical work exhibits a new systematic study of structural parameters, electronic properties, infrared vibration modes, and molecular topography of hydrogen complexes, namely linear-type HCN⋯HX and T-type C2H2⋯HX (X = F, Cl, CN, and CCH)
Autor:
Marco A A, Viana, Regiane C M U, Araújo, José A Maia, Neto, Henrique C, Chame, Arquimedes M, Pereira, Boaz G, Oliveira
Publikováno v:
Journal of molecular modeling. 23(4)
This theoretical work exhibits a new systematic study of structural parameters, electronic properties, infrared vibration modes, and molecular topography of hydrogen complexes, namely linear-type HCN⋯HX and T-type C
Publikováno v:
Journal of Molecular Modeling. 19:3551-3568
In this theoretical work, a new idea about cooperativity in intermolecular clusters of CnHm∙∙∙HCN∙∙∙HW stabilized by hydrogen bonds composed by lone-electron pairs (nitrogen) and π clouds (C = C and C ≡ C) as proton acceptors is develo