Thermochemistry of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. Evaluation of the mean dissociation enthalpy of the (N-O) bond

• Type: Article in International Scientific Journal
• Date: 2004

Authors

Maria D M C Ribeiro da Silva (Author) Other; Josï¿¿ R B Gomes (Author) Other; Jorge M Gonï¿¿alves (Author) FCUP; Emanuel A Sousa (Author) Other; Siddharth Pandey (Author) Other; William E Acree, Jr. (Author) Other

Journal

Title: Organic and Biomolecular Chemistry

Vol. 2

Pages: 2507-2512

ISSN: 1477-0520

Publisher: Royal Society of Chemistry

Indexing

ISI Web of Knowledge - 23 Citations

Scopus - 24 Citations

Other information

Authenticus ID: P-000-DB7

DOI: 10.1039/b408250h

Abstract (EN): The standard enthalpy of formation of the 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide compound in the gas-phase was derived from the enthalpies of combustion of the crystalline solid measured by static bomb combustion calorimetry and its enthalpy of sublimation determined by Knudsen mass-loss effusion at T=298.15 K. This value is (383.8+/-5.4) kJ mol(-1) and was subsequently combined with the experimental gas-phase enthalpy of formation of atomic oxygen and with the computed gas-phase enthalpy of formation of 2-amino-3-quinoxalinecarbonitrile, (382.0+/-6.3) kJ mol(-1), in order to estimate the mean (N-O) bond dissociation enthalpy in the gas-phase of 2-amino-3-quinoxalinecarbonitrile-1,4-dioxide. The result obtained is (248.3+/-8.3) kJ mol(-1), which is in excellent agreement with the B3LYP/6-311+G(2d,2p)//B3LYP/631G(d) computed value.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6