A Calorimetric and Computational Study of Aminomethoxybenzoic Acids

• Type: Article in International Scientific Journal
• Date: 2010

Authors

Ana R R P Almeida (Author) Other; Agostinha A R Matos (Author) FCUP; Victor M F Morais (Author) ICBAS; Manuel J S Monte (Author) FCUP

Journal

Title: Journal of Physical Chemistry B

Vol. 114 No. 1

Pages: 11570-11575

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 7 Citations

Scopus - 7 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-003-2X1

DOI: 10.1021/jp106006a

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6