title: The structure of the 1H-imidazol-3-ium lawsonate salt aided by ab initio gas-phase calculations.
abstract: 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.
authors.affiliation: Laboratório de Cristalografia, Departamento de Física, Universidade Federal de Minas Gerais, Avenida Antônio Carlos 6627, Belo Horizonte, MG-CEP 30.270-901, Brazil.
authors.forename: Marcos Antônio
authors.initials: MA
authors.lastname: Ribeiro
authors.forename: Willian Xerxes Coelho
authors.initials: WX
authors.lastname: Oliveira
authors.forename: Humberto Osório
authors.initials: HO
authors.lastname: Stumpf
authors.forename: Carlos Basílio
authors.initials: CB
authors.lastname: Pinheiro
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D044367:Phase Transition; D012492:Salts / Q000737:chemistry*; D013055:Spectrophotometry, Infrared
chemical_list: C581604:1,4-dioxo-1,4-dihydronaphthalen-2-olate; D007093:Imidazoles; D009281:Naphthalenes; D012492:Salts