Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations | Zendy

Youness Benjalal | Zendy; Jacques Bonvoisin | Zendy; Xavier Bouju | Zendy

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Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations

Author(s) -

Youness Benjalal,

Jacques Bonvoisin,

Xavier Bouju

Publication year - 2019

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/c9cp01244c

Subject(s) - ruthenium , molecule , scanning tunneling microscope , adsorption , substrate (aquarium) , materials science , crystallography , chemical physics , enantiomer , chemistry , computational chemistry , stereochemistry , nanotechnology , organic chemistry , catalysis , oceanography , geology

The tris(dibenzoylmethanato)ruthenium (Ru(dbm)3) molecule has recently been characterized by scanning tunneling microscopy (STM) experiments upon adsorption on Ag(111). The adsorbed Ru(dbm)3 molecule shows two conformations with respect to the [11[combining macron]0] direction of the substrate, one with a three-lobed feature and the other one with a bi-lobed structure. For each of these structures, the molecule can take two geometries (states). Molecular mechanics calculations in a semi-empirical framework and STM calculated images reveal that these states on the substrate originate from the enantiomer of the Ru(dbm)3 molecule in the case of three-lobed structure and from the rotation of the two phenyls in the top dbm moities for the bi-lobed form.

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