Theoretical study of au-s interaction in clusters models of a α-cyclodextrin complex

• Orellana, Carlos ^[1] ; Mendizabal, Fernando ^[1]
  1. [1] Universidad de Chile

     Universidad de Chile

     Santiago, Chile

     
• Localización: Journal of the Chilean Chemical Society (Boletín de la Sociedad Chilena de Química), ISSN-e 0717-6309, ISSN 0366-1644, Vol. 68, Nº. 3, 2023 (Ejemplar dedicado a: Journal of the Chilean Chemical Society), págs. 5945-5949
• Idioma: inglés
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• Resumen

  • Theoretical calculations were correlated to elucidate the interface interaction between thiol groups of host-guest systems and gold cluster. The 1-octanethiol molecule acts as guest into α-cyclodextrin host to form a supramolecular complex in which is stabilizing gold clusters. The intermolecular interaction and the vibrational frequencies nature between a host-guest system and gold cluster were elucidated by a theoretical point of view at the MP2, SCS-MP2, and PBE-D3 methods. It is showing a van der Waals interaction and a good vibrational frequencies correlation.