Energetic and structural properties of 4-nitro-2,1,3-benzothiadiazole

• Type: Article in International Scientific Journal
• Date: 2012

Authors

Ribeiro da Silva, MDMCR (Author) FCUP; Freitas, VLS (Author) FCUP; Vieira, MAA (Author) Other; Sottomayor, MJ (Author) FCUP; Acree, WE (Author) Other

Journal

Title: Journal of Chemical Thermodynamics

Vol. 49

Pages: 146-153

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 18 Citations

Scopus - 19 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-9XD

DOI: 10.1016/j.jct.2012.01.018

Abstract (EN): The energetic study of 4-nitro-2,1,3-benzothiadiazole has been developed using experimental techniques together with computational approaches. The standard (p degrees = 0.1 MPa) molar enthalpy of formation of crystalline 4-nitro-2,1,3-benzothiadiazole (181.9 +/- 2.3 kJ . mol(-1)) was determined from the experimental standard molar energy of combustion -(3574.3 +/- 1.3) kJ . mol(-1), in oxygen, measured by rotating-bomb combustion calorimetry at T = 298.15 K. The standard (p degrees = 0.1 MPa) molar enthalpy of sublimation, at T = 298.15 K, (101.8 +/- 4.3) kJ . mol(-1), was determined by a direct method, using the vacuum drop micro-calorimetric technique. From the latter value and from the enthalpy of formation of the solid, it was calculated the standard (p degrees = 0.1 MPa) enthalpy of formation of gaseous 4-nitro-2,1,3-benzothiadiazole as (283.7 +/- 4.9) kJ . mol(-1). Standard ab initio molecular orbital calculations were performed using the G3(MP2)//B3LYP composite procedure and several working reactions in order to derive the standard molar enthalpy of formation 4-nitro-2,1,3-benzothiadiazole. The ab initio results are in good agreement with the experimental data.

Language: English

Type (Professor's evaluation): Scientific