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

作者：Ribeiro Marcos Antonio; Coelho Oliveira Willian Xerxes; Stumpf Humberto Osorio; Pinheiro Carlos Basilio^*

来源：Acta Crystallographica Section C-Crystal Structure Communications, 2013, 69: 403-+.

DOI：10.1107/S0108270113005106

For the new organic salt 1H-imidazol-3-ium 1,4-dioxo-1,4-dihydronaphthalen-2-olate, C3H5N2+center dot 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.

• 出版日期2013-4