Now showing items 1-20 of 39

    • Ab Initio and Dft Study of Interaction Between Corannulene and Alkali Cations 

      Rellán Piñeiro, Marcos; Rodríguez Otero, Jesús; Cabaleiro Lago, Enrique Manuel; Josa, Daniela (MDPI, 2011)
      Corannulene is an unsaturated hydrocarbon composed of fused rings, one central five-membered ring and five peripheral six-membered rings. Its structure can be considered as a portion of C60. Corannulene is a curved pi ...
    • Cation–π complexes between alkaline cations and molecular bowls related with fullerene: a DFT study 

      Carrazana García, Jorge Antonio; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2010)
      The formation of complexes between alkaline cations and molecular bowls (MBs), curved conjugated systems related with fullerene (C 60 ), is studied using DFT calculations. The series of MBs is constructed starting with ...
    • Characteristics of the interaction in azulene···(H2X)n=1,2(X=O,S) clusters 

      Cabaleiro Lago, Enrique Manuel; Peña Gallego, María de los Ángeles; Rodríguez Otero, Jesús; Montero Campillo, María de la Merced (MDPI, 2007)
      A computational study of clusters containing azulene and up to two molecules of water or hydrogen sulfide was carried out to elucidate the main characteristics of these X-H···π interacting systems. For clusters with one ...
    • Characterization of nanocomposites using microwaves for curing process 

      Fraga López, Francisco José; Rebolo, Hugo; Seijas Vázquez, Julio Antonio; Rodríguez Núñez, Eugenio Anselmo; Martínez Ageitos, José Manuel; Miragaya Otero, Javier; Vázquez Barreiro, Eva Carolina (MDPI, 2016)
      The main objetive of this work is the synthesis of epoxy nanocomposites with gold nanoparticles. The curing process was optimized by microwave taking into account variables such as time and temperature
    • Complexation of 3α,7α,12α-trihydroxy-5β-cholan-24-amine by β- and γ-cyclodextrins 

      Antelo Queijo, Álvaro; Álvarez Alcalde, María de las Mercedes; Jover Ramos, Aida; Meijide del Río, Francisco Ángel; Galantini, Luciano; Vázquez Tato, José (MDPI, 2009)
      The binding constants, standard molar enthalpy, Gibbs free energy, and entropy changes were determined for the formation of inclusion complexes between 3α,7α,12α- trihydroxy-5β-cholan-24-amine, C24NH2, and β-cyclodextrin ...
    • Complexation of adamantyl derivatives by a β–cyclodextrin dimer. 

      Antelo Queijo, Álvaro; Álvarez Alcalde, María de las Mercedes; Jover Ramos, Aida; Meijide del Río, Francisco Ángel; Galantini, Luciano; Vázquez Tato, José (MDPI, 2009)
      The binding constants, standard molar enthalpy, Gibbs free energy, and entropy changes were determined for the formation of complexes between adamantyl derivatives and a β-cyclodextrin dimer. It is concluded that, within ...
    • A computational study of phenylalanine interaction with guanidinium cation 

      Cabaleiro Lago, Enrique Manuel; Campo Cacharrón, Alba; Rodríguez Sanz, Ana Angustias; Rodríguez Otero, Jesús (MDPI, 2011)
      Despite being intense in the gas phase, the strength of the interaction between a cation and an aromatic cloud decreases significantly when solvated. This effect has an important impact on a variety of systems where the ...
    • Computational Study of the interaction between Sumanene and Cations as a function of the cation–π separation 

      Carrazana García, Jorge Antonio; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2016)
      With the aim of enhancing the comprehension of the cation-π interaction, a computational study of the interaction established between sumanene molecule and various cations was performed. Sumanene is a polycyclic aromatic ...
    • A computational study of the mechanism of the unimolecular elimination of α, β - unsaturated aldehydes in the gas phase 

      Erastova, Valentina; Rodríguez Otero, Jesús; Cabaleiro Lago, Enrique Manuel; Peña Gallego, María de los Ángeles (MDPI, 2009)
    • A computational study of the role of water molecules on cation···p interactions 

      Campo Cacharrón, Alba; Rodríguez Sanz, Ana Angustias; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2011)
      Among the different forces observed in biological complexes, the cation···p interaction is a strong, non-covalent binding force which participates in a wide variety of processes such as molecular recognition in biological ...
    • Computational Study on the effect of microhydration on amonium···phenol and methylammonium···phenol complexes 

      Rodríguez Sanz, Ana Angustias; Campo Cacharrón, Alba; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2011)
      Interactions between cations and aromatic molecules can be often find on a large number of biomolecular systems, such as proteins and receptor-ligand complexes. In addition, its important role in biological processes such ...
    • Crystal Structure of a Head-to-Head Bis(cholic)-Urea Dimer 

      Meijide del Río, Francisco Ángel; Trillo Novo, Juan Ventura; Frutos del Río, Santiago de; Gancedo, Cristina; Soto, Victor H.; Galantini, Luciano; Jover Ramos, Aida; Vázquez Tato, José (MDPI, 2015)
      A head-to-head dimer of cholic acid linked at C3 carbon atoms by a urea bridge was synthesized and the crystal structure was studied. The crystal belongs to the monoclinic crystal system, space group I2. The packing shows ...
    • DFT Study of the Addition Of SO2 to 1,3- Butadiene and Derivatives 

      Cabaleiro Lago, Enrique Manuel; Hermida Ramón, Jose Manuel; Montero Campillo, María de la Merced; Peña Gallego, María de los Ángeles; Rodríguez Otero, Jesús (MDPI, 2005)
      Addition reactions of SO2 to 1,3-butadiene and heteroderivatives were studied by performing density functional theory (DFT) calculations together with the 6311+G* basis set. Reactants, products, and transition states for ...
    • DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives 

      Cabaleiro Lago, Enrique Manuel; Peña Gallego, María de los Ángeles; Rodríguez Otero, Jesús (MDPI, 2006)
      Electrocyclization reactions of 1,2-divinylbenzene and several related molecules were studied by performing density functional theory (DFT) calculations together with the 6-31+G* basis set. Reactants, products, and transition ...
    • Evidence of cyclodextrin aggregation obtained with Fluorescence Correlation Spectroscopy 

      Al-Soufi, Wajih; Granadero, Daniel; Bordello Malde, Jorge; Freire Rodríguez, Sonia; Piñeiro Maseda, Lucas; Novo Rodríguez, María de la Merced (MDPI, 2010)
      We have studied the complexation between an adamantane derivative labelled with the fluorescent probe Alexa 488 and the three natural cyclodextrins (-, - and -CD) by Fluorescence Correlation Spectroscopy (FCS), demonstrating ...
    • Host-Guest Supramolecular Dendrimers 

      Álvarez Alcalde, María de las Mercedes; Jover Ramos, Aida; Meijide del Río, Francisco Ángel; Galantini, Luciano; Pavel, Nicolae Viorel; Antelo Queijo, Álvaro; Vázquez Tato, José (MDPI, 2007)
      The formation of new supramolecular dendrimers from interlocked host/guest unimers is reported. Unimer entities have two host binding sites (ßCD) and two guest binding sites (two adamantly or two p-tert-butylbenzoate ...
    • I Jornadas Ibéricas de Fotoquímica, VI Congreso de Fotoquímica, 7º Encontro Nacional de Fotoquímica : libro de resúmenes, livro de resumos, Santiago de compostela, España, 18-20 de septiembre de 2003 

      Jornadas Ibéricas de Fotoquímica (1ª. 2003. Santiago de Compostela) (Jornadas Ibéricas de Fotoquímica, 2003)
      En este libro se recogen los resúmenes de las conferencias y comunicaciones que se presentarán en las I Jornadas Ibéricas de Fotoquímica (Santiago de Compostela, 18−20 de septiembre de 2003). Estas Jornadas están organizadas ...
    • Influence of the substitution on the inversion barrier of corannulene: a theoretical study. 

      Carrazana García, Jorge Antonio; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2011)
      The lower molecular weight hydrocarbons that can be mapped on the buckminsterfullerene (C60) structure are commonly known as "buckybowls" or "geodesic polyarenes" and have the distinctive characteristics of preserving the ...
    • Interaction between anions and naphthalendiimides 

      Campo Cacharrón, Alba; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús (MDPI, 2010)
      The process of anion transport trough a synthetic ion channel based in anion···π interactions is studied by means of computational methods. Employing two models for the units forming the channel, the calculations indicate ...
    • Interaction between anions and substituted molecular bowls 

      Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús; Peña Gallego, María de los Ángeles (MDPI, 2009)
      Complexes formed by anions and substituted molecular bowls were studied by means of computational calculations with density functional theory methods. An empirical dispersion term was included to correct the well known ...





      Harvesters:Useful links:
      Universidade de Santiago de Compostela | Teléfonos: +34 881 811 000 e +34 982 820 000 | Contact Us | Send Feedback