Experimental and Computational Thermochemical Study of Maleic Anhydride and Vinylene Carbonate.
| Autor: | Sousa C; CIQ - Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto , 4099-002 Porto, Portugal., Matos MAR; CIQ - Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto , 4099-002 Porto, Portugal., Morais VMF; CIQ - Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto , 4099-002 Porto, Portugal. |
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| Jazyk: | angličtina |
| Zdroj: | The journal of physical chemistry. A [J Phys Chem A] 2017 Dec 14; Vol. 121 (49), pp. 9474-9484. Date of Electronic Publication: 2017 Nov 30. |
| DOI: | 10.1021/acs.jpca.7b07175 |
| Abstrakt: | The standard molar enthalpies of formation of maleic anhydride and vinylene carbonate in gaseous phase, at T = 298.15 K, were derived from the standard molar enthalpies of formation of the compounds in condensed phase combined with the phase transition enthalpies. The standard molar enthalpies of formation in condensed phase were obtained from the enthalpies of combustion measured using static bomb combustion calorimetry and mini-bomb combustion calorimetry for vinylene carbonate and maleic anhydride, respectively. Phase transition enthalpies were obtained by Calvet microcalorimetry. High level quantum calculations were performed at the composite G3 level of theory in order to estimate the standard molar enthalpies of formation of both compounds in gaseous phase. Good agreement was obtained between experimental and computational results. In addition, analysis of the factors affecting the relative stability of both systems has been carried out in the framework of the ab initio valence bond (VB) theory in order to clarify the aromaticity/antiaromaticity issues involving these molecular systems. |
| Databáze: | MEDLINE |
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