The structure of the 1H-imidazol-3-ium lawsonate salt aided by ab initio gas-phase calculations

The structure of the 1H-imidazol-3-ium lawsonate salt aided by ab initio gas-phase calculations

For the new organic salt 1H‐imidazol‐3‐ium 1,4‐dioxo‐1,4‐dihydronaphthalen‐2‐olate, C3H5N2+·C10H5O3−, ab initio calculations of the gas‐phase structures of the lawsonate and imidazolium ions were performed to help in the interpretation of the structural features observed. Three different types of hy...

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Veröffentlicht in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2013-04, Vol.69 (4), p.403-406
Hauptverfasser: Ribeiro, Marcos Antônio, Oliveira, Willian Xerxes Coelho, Stumpf, Humberto Osório, Pinheiro, Carlos Basílio
Format: Artikel
Sprache:eng
Schlagworte:
Crystal structure
Crystallography
Crystallography, X-Ray
Hydrogen Bonding
Hydrogen bonds
Imidazoles - chemistry
Mathematical analysis
Models, Molecular
Molecular Structure
Naphthalenes - chemistry
Organic salts
Phase Transition
Salts - chemistry
Spectrophotometry, Infrared
Three dimensional
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Zusammenfassung:For the new organic salt 1H‐imidazol‐3‐ium 1,4‐dioxo‐1,4‐dihydronaphthalen‐2‐olate, C3H5N2+·C10H5O3−, ab initio calculations of the gas‐phase structures of the lawsonate and imidazolium ions were performed to help in the interpretation of the structural features observed. Three different types of hydrogen bond are responsible for the three‐dimensional packing of the salt.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270113005106