Three for the Price of One: Concomitant I⋯N, I⋯O, and I⋯π Halogen Bonds in the Same Crystal Structure

Three for the Price of One: Concomitant I⋯N, I⋯O, and I⋯π Halogen Bonds in the Same Crystal Structure

The ditopic molecule 3-(1,3,5-trimethyl-1<i>H</i>-4-pyrazolyl)pentane-2,4-dione (HacacMePz) combines two different Lewis basic sites. It forms a crystalline adduct with the popular halogen bond (XB) donor 2,3,5,6-tetrafluoro-1,4-diiodobenzene (TFDIB) with a HacacMePz:TFDIB ratio of 2:3....

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Bibliographic Details
Main Authors: Steven van Terwingen, Ruimin Wang, Ulli Englert
Format: Article
Language:English
Published: MDPI AG 2022-11-01
Series:Molecules
Subjects:
halogen bond
QTAIM
energy density
pyrazole
electron density
hcb net
Online Access:https://www.mdpi.com/1420-3049/27/21/7550

Internet

https://www.mdpi.com/1420-3049/27/21/7550

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