Intermolecular interactions in 2,4-dinitrophenylhydrazine hydrochloride hydrate: X-ray structural and quantum mechanical study

• Authors: Rafal Kruszynski
• Languages of publication: EN

Abstracts

EN

2,4-dinitrophenylhydrazine hydrochloride hydrate (I) was determined by X-ray crystallography, and the intermolecular interaction energies were calculated in terms of Natural Bond Orbital analysis. The asymmetric unit of (I) consists of a dinitrophenylhydrazinium cation, a chloride anion and a water molecule. The interatomic distances and angles in (I) show no unusual values. In the structure there are intermolecular N-H⊎⊎⊎O, N-H⊎⊎⊎Cl, O-H⊎⊎⊎Cl, C-H⊎⊎⊎O hydrogen bonds with bonding energy ranging form 16.03 to 0.76 kcal mol−1. These hydrogen bonds create the following N1 motifs: 6D, S(5), S(6), C(6), C(9). N1D motifs become infinite at the third level and are 2C 32(6), C 32(7). [...]

Keywords

EN

Hydrazine; Hydrogen bonds; NBO; Crystal structure

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2008
• Volume: 6
• Issue: 4
• Pages: 542-548

Dates

published

1 - 12 - 2008

online

28 - 10 - 2008

Contributors

author

Rafal Kruszynski

• Department of X-Ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 90-924, Łódź, Poland

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Identifiers

DOI

10.2478/s11532-008-0067-7