INVESTIGADORES
MALDONADO alejandro Fabian
congresos y reuniones científicas
Título:
Microsolvation of Sr2+ and Ba2+ cations
Autor/es:
A. VELÁSQUEZ; Y. CHAMORRO; A. F. MALDONADO; G. A. AUCAR; A. RESTREPO
Lugar:
Barranquilla
Reunión:
Congreso; VII Encuentro Nacional de Químicos Teóricos y Computacionales; 2018
Institución organizadora:
Universidad de la Costa
Resumen:
Strontiumand barium cations present different biological activities despitebelonging to the same group of the periodic table. Notwithstandingtheir relevance, studies on molecular clusters of solvated Sr2+and Ba2+focus on thermodynamics and geometric properties without providing adetailed description of the intermolecular interactions. In thisinvestigation, stochastic sampling of the potential energy surfacesfor the [X(H2O)n]2+X = Sr, Ba systems with n = 1-6 was carried out. All structures werecharacterized as true minima using Density Functional Theory. Theresults show the importance of considering all local minimastructures to reproduce experimental properties such as hydrationenthalpy and Gibbs free energy. Intermolecular interactions wereanalyzed and characterized using the Quantum Theory of Atom inMolecules. p { margin-bottom: 0.25cm; direction: ltr; line-height: 120%; text-align: left; }