QF-Libros e capítulos de libros
http://hdl.handle.net/10347/9938
2024-03-28T16:53:04ZLibro de Resumos da III Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_3)
http://hdl.handle.net/10347/31360
Libro de Resumos da III Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_3)
Xuntanza Investigador@s Nov@s no ámbito da Química
González Noya, Ana María; Quintana Álvarez, José Benito; Rumbo Gómez, Antonio; Vázquez Vázquez, Carlos; Antelo Riveiro, Paula; Barreiro Sisto, Uxía; Corral Sertal, Javier; González Barreira, Cristina; López Teijeiro, Adrián; Oreiro Martínez, Paula
Libro de Resumos da III Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_3). A XINQ é un espazo de encontro no que as investigadoras e investigadores novos que desenvolven o seu traballo no ámbito da química poden dalo a coñecer ao resto da comunidade universitaria, e potenciar ao tempo as súas capacidades de comunicación en público en lingua galega. Isto desenvólvese a través de sesións abertas de comunicacións orais nas que esta mocidade investigadora presenta, en lingua galega e cun enfoque divulgativo, algúns aspectos máis ou menos específicos do traballo que realiza ou da súa área de investigación. Nesta edición, a XINQ concedeu varios premios ás mellores comunicacións nas modalidades de máster e de doutoramento, segundo a valoración dos comités organizador e científico, e a do público asistente
2023-01-01T00:00:00ZLibro de Resumos da II Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_2)
http://hdl.handle.net/10347/30243
Libro de Resumos da II Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_2)
Xuntanza Investigador@s Nov@s no ámbito da Química
Quintana Álvarez, José Benito; González Noya, Ana María; Vázquez Vázquez, Carlos; Castiñeira Reis, Marta; Rumbo Gómez, Antonio; Casabella Amieiro, Braulio; Cabezón Vizoso, Alfonso; Estévez Danta, Andrea; Justo Vega, Ana; Velo Heleno, Isabel
Libro de Resumos da II Xuntanza de Investigador@s Nov@s no ámbito da química (XINQ_2).
A XINQ é un espazo de encontro no que as investigadoras e investigadores novos que desenvolven o seu traballo no ámbito da química poden dalo a coñecer ao resto da comunidade universitaria, e potenciar ao tempo as súas capacidades de comunicación en público en lingua
galega.
Isto desenvólvese a través de sesións abertas de comunicacións orais nas que esta mocidade investigadora presenta, en lingua galega e cun enfoque divulgativo, algúns aspectos máis ou menos específicos do traballo que realiza ou da súa área de investigación.
Nesta segunda edición, a XINQ presentou como maior novidade a concesión de premios ás mellores comunicacións nas modalidades de máster e de doutoramento, segundo a valoración dos comités organizador e científico, e a do público asistente.
2023-01-01T00:00:00ZInfluence of the substitution on the inversion barrier of corannulene: a theoretical study.
http://hdl.handle.net/10347/26908
Influence of the substitution on the inversion barrier of corannulene: a theoretical study.
Carrazana García, Jorge Antonio; Cabaleiro Lago, Enrique Manuel; Rodríguez Otero, Jesús
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 curvature and aromaticity of fullerene. These bowl-shaped structures are expected to be quite rigid. Nevertheless, the smaller members of the family, in spite of its substantial curvature are surprisingly flexible undergoing rapid bowl-to-bowl inversion in solution as evidenced by the dynamic NMR behavior of C20H10 (corannulene) and several of its derivatives. With the aim of gaining understanding in the bowl-to-bowl inversion, the present theoretical study has explored the effect that substitution of some of the hydrogen atoms of corannulene has on this process. The model systems studied have the formula C20H10-nRn with R = -Cl, -Br, -C≡CH, -CH3 and n = 0, 2, 4, 5, 6, 8, and 10. It is observed that the bowl depth is reduced only by high substitution levels or by a substitution pattern that conduces to important peri interactions. Full substitution with bulky groups causes a pronounced repulsion and the deformation of the transition structure for bowl inversion that otherwise is planar. The activation barrier for the inversion – bowl depth data fit an empirical quartic/quadratic function used previously in similar systems but the coefficients of the fitting don\'t follow the predicted substituent independency
The 15th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
2011-01-01T00:00:00ZA computational study of the role of water molecules on cation···p interactions
http://hdl.handle.net/10347/26905
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
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 receptors, enzymatic catalysis, etc. The nature and characteristics of this kind of interaction has been mainly theoretically studied in the gas phase, despite being known that the presence of water molecules modulates the strength of the interaction between metal ions and aromatic species. Besides, most studies have employed benzene as a prototype of aromatic unit. On the other hand, an also simple aromatic system as phenol presents two coordination sites for cations: the aromatic ring and the hydroxyl oxygen, thus allowing a greater variety of structures to be formed than in benzene. The hydroxyl group can also be hydrated and participate in the formation of the hydrogen bond network. In the present work, a study of the interaction between cations and phenol has been carried out to shed light on the effect of successive hydration on the interaction. So, ab initio and DFT methods were employed for studying the stepwise microhydration of phenol···cation complexes, locating the most stable structures and obtaining the corresponding complexation energies. The results suggest that the participation of the hydroxyl group is already relevant in clusters containing a small number of water molecules
The 15th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
2011-01-01T00:00:00Z