Relativistic Hirshfeld atom refinement of an organo-gold(I) compound.

ABSTRACT: The main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistical parameters, geometries and electron density properties was analyzed and compared with the influence of electron correlation and anharmonic atomic motions. Recent work in this field has indicated the importance of relativistic effects in the static electron density distribution of organo-mercury compounds. This study confirms that differences in electron density due to relativistic effects are also of significant magnitude for organo-gold compounds. Relativistic effects dominate not only the core region of the gold atom, but also influ

SUBMITTER: Pawledzio S 

PROVIDER: S-EPMC8256711 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature