Five structures bearing the N,N,N-trimethylammonium unit have been investigated to address the ability of the N+-CH3 unit to function as a tetrel bond donor site. Charged and neutral electron density donors display close contacts with different carbon atoms of methyl groups on the ammonium moiety. The Hirshfeld atom refinement (HAR) technique was used on selected structures to accurately and precisely determine the hydrogen atom positions and, consequently, to get better insights into the N+-CMIDLINE HORIZONTAL ELLIPSISNu (Nu = nucleophile) interactions occurring in the crystals. In particular, the performed analyses highlighted specific geometrical features of the moieties involved in the interactions and allowed distinguishing between tetrel and hydrogen bonds.
The N,N,N-trimethylammonium moiety as tetrel bond donor site: crystallographic and computational studies
Daolio A.;Pizzi A.;Genoni A.;Resnati G.;Terraneo G.
2022-01-01
Abstract
Five structures bearing the N,N,N-trimethylammonium unit have been investigated to address the ability of the N+-CH3 unit to function as a tetrel bond donor site. Charged and neutral electron density donors display close contacts with different carbon atoms of methyl groups on the ammonium moiety. The Hirshfeld atom refinement (HAR) technique was used on selected structures to accurately and precisely determine the hydrogen atom positions and, consequently, to get better insights into the N+-CMIDLINE HORIZONTAL ELLIPSISNu (Nu = nucleophile) interactions occurring in the crystals. In particular, the performed analyses highlighted specific geometrical features of the moieties involved in the interactions and allowed distinguishing between tetrel and hydrogen bonds.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
