caa a22 4500 605487235 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00214-015-1677-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1677-8 Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process [Elektronische Daten] [Mario Saavedra-Torres, Pablo Jaque, Frederik Tielens, Juan Santos] The adsorption of dibenzyl disulfide (DBDS) on a pentagonal bipyramid Cu 7 cluster was investigated by using density functional calculations, from energetic and electronic viewpoints. The resulting complexes are mainly driven by Cu···S interaction, and an extra stabilization can be conferred by a secondary π···Cu weak interaction. They were classified as physi- or chemisorption according to their binding energy, and by applying a distortion/interaction decomposition model. Disulfide bond dissociation was observed in the most stable complexes, which includes higher distortion energy. From an electronic viewpoint, an electronic flow from copper to DBDS was observed. Springer-Verlag Berlin Heidelberg, 2015 Power transformers nationallicence Copper corrosion nationallicence Adsorption nationallicence Dibenzyl disulfide nationallicence Cu7 nationallicence DFT nationallicence Saavedra-Torres Mario Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut Jaque Pablo Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut Tielens Frederik UMR 7574, Laboratoire Chimie de la Matière Condensée, Collège de France, Sorbonne Université, UPMC Univ Paris 06, 11 Place Marcelin Berthelot, 75231, Paris Cedex 05, France aut Santos Juan Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-9 1432-881X 134:6<1 2015 134 214 https://doi.org/10.1007/s00214-015-1677-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1677-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Saavedra-Torres Mario Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut NATIONALLICENCE 700 1- Jaque Pablo Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut NATIONALLICENCE 700 1- Tielens Frederik UMR 7574, Laboratoire Chimie de la Matière Condensée, Collège de France, Sorbonne Université, UPMC Univ Paris 06, 11 Place Marcelin Berthelot, 75231, Paris Cedex 05, France aut NATIONALLICENCE 700 1- Santos Juan Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-9 1432-881X 134:6<1 2015 134 214