Charge Density Studies of Weak Interactions in Dipicrylamine

A low-temperature high-resolution X-ray and neutron diffraction study of charge distribution in the superacid dipicrylamine (DPA) has been carried out. This structure exhibits interesting weak interactions including bifurcated N−H···O and C−H···O H-bonds which consolidate it. The corresponding inter...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2002-07, Vol.106 (29), p.6897-6903
Main Authors: Woźniak, Krzysztof, Mallinson, Paul R, Wilson, Chick C, Hovestreydt, Eric, Grech, Eugeniusz
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A low-temperature high-resolution X-ray and neutron diffraction study of charge distribution in the superacid dipicrylamine (DPA) has been carried out. This structure exhibits interesting weak interactions including bifurcated N−H···O and C−H···O H-bonds which consolidate it. The corresponding interaction lines appear to be modified in the vicinity of the critical points of the covalent bonds of the hydrogen atoms. The presence of six nitro groups generates some short N···O contacts. On the basis of the experimental interaction paths, an attractive interaction is found, in agreement with the prediction of such an effect from earlier model ab initio calculations performed for simple dimers. For these weak interactions, a linear relationship is found between the charge density at the interaction critical points and the N−O distance.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp014733x