When Electrons Step in: Polarizing Effects Explored with Triisobutylaluminum

Autor:	Samantha A. Orr, Carsten Strohmann, Regine Herbst-Irmer, Robert E. Mulvey, Dietmar Stalke, Andreas Seymen, Annika Münch
Rok vydání:	2021
Předmět:	Inorganic Chemistry Diffraction 010405 organic chemistry Chemistry Electron Physical and Theoretical Chemistry 010402 general chemistry Polarization (waves) 01 natural sciences Molecular physics 0104 chemical sciences
Zdroj:	Inorganic Chemistry. 60:2872-2877
ISSN:	1520-510X 0020-1669
DOI:	10.1021/acs.inorgchem.0c03471
Popis:	High-resolution X-ray diffraction data of triisobutylaluminum were collected, and unexpected structural features were observed, hinting toward yet unnoticed polarization effects. To approach these, a multipole refinement using the Hansen and Coppens method, followed by a topological analysis using Bader's quantum theory of atoms in molecules, was employed. The electron localization function based on density functional theory calculations supported the experimental findings. Thereby, unobserved electron shifts within the isobutyl group become detectable. It is shown that the impact of this electron shift is dependent mainly on whether the
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6228a5314b493fcc51b752cfe0077b3d https://doi.org/10.1021/acs.inorgchem.0c03471 Zobrazit plný text záznamu