title: A calorimetric and computational study of aminomethoxybenzoic acids.
abstract: The standard (p(0) = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of five aminomethoxybenzoic acids, at T = 298.15 K, were derived from the standard molar energies of combustion in oxygen, measured by static-bomb combustion calorimetry. Combining these results with literature results of the standard molar enthalpies of sublimation, at T = 298.15 K, the standard molar enthalpies of formation, in the gaseous phase, were derived. Additionally, the enthalpies of formation of the ten possible isomers of aminomethoxybenzoic acid were estimated using accurate Double Hybrid Density Functional Theory (DHDFT) computational methods. The good agreement between the experimental and estimated values of the enthalpies of formation of the five isomers studied experimentally allows us to be confident on the estimated values for the other five isomers. A quantitative evaluation and analysis of the aromatic character of all the studied isomers based on the calculation of Nucleus Independent Chemical Shifts (NICS) was also conducted.
authors: Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal.
authors: Ana R R P
authors: AR
authors: Almeida
authors: M Agostinha R
authors: MA
authors: Matos
authors: Victor M F
authors: VM
authors: Morais
authors: Manuel J S
authors: MJ
authors: Monte
mesh_terms: D019817:Benzoic Acid / Q000737:chemistry*; D002151:Calorimetry; D007536:Isomerism; D008962:Models, Theoretical; D013696:Temperature; D013816:Thermodynamics
chemical_list: D019817:Benzoic Acid