Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound

ABSTRACT: Incorporation of the description of disorder during Hirshfeld atom refinement influences the distribution of dynamic structure factors and, in consequence, also the contributions from electron correlation and relativistics. Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of the differences of dynamic structure factors. These dynamic structure factor differences are calculated from thermally smeared quantum mechanical electron densities based on wavefunctions that include or exclude electron correlation and relativistic effects. When disorder is modelled, the electron densities stem from a weighted superp

SUBMITTER: Pawledzio S 

PROVIDER: S-EPMC9252150 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature