Publication
Thermochemical and theoretical study of some methyldiazines
| dc.contributor.author | Rio, Carolina | |
| dc.contributor.author | Ribeiro da Silva, M. A. V. | |
| dc.contributor.author | Morais, V. M. F. | |
| dc.contributor.author | Matos, M. A. R. | |
| dc.date.accessioned | 2014-10-20T14:43:39Z | |
| dc.date.available | 2014-10-20T14:43:39Z | |
| dc.date.issued | 1996 | |
| dc.description.abstract | The standard (p 0 = 0.1 MPa) molar enthalpies of formation for the liquid 2,3-dimethylpyrazine and trimethylpyrazine and the crystalline 2,3-dimethylquinoxaline and tetramethylpyrazine were derived from the standard molar enthalpies of combustion, in oxygen, atT=298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of vaporization or of sublimation for the same compounds were determined by Calvet microcalorimetry. Ab initio full geometry optimization at the 3-21G and 6-31G* levels were also performed for all the methylpyrazine isomers. MP2/RHF/3-21G//3-21G and DFT energies were also calculated for all the methylpyrazine isomers, thus allowing us to estimate their isodesmic resonance energies. | por |
| dc.identifier.doi | http://dx.doi.org/10.1007/BF02275159 | |
| dc.identifier.issn | 1040-0400 | |
| dc.identifier.other | AUT: CRI01087; | |
| dc.identifier.uri | http://hdl.handle.net/10400.1/5378 | |
| dc.language.iso | eng | por |
| dc.peerreviewed | yes | por |
| dc.publisher | Springer Verlag | por |
| dc.relation.publisherversion | http://link.springer.com/article/10.1007%2FBF02275159 | por |
| dc.subject | Methylpyrazines | por |
| dc.subject | Enthalpies of formation | por |
| dc.subject | RHF calculations | por |
| dc.subject | DFT calculations | por |
| dc.title | Thermochemical and theoretical study of some methyldiazines | por |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 336 | por |
| oaire.citation.issue | 5-6 | |
| oaire.citation.startPage | 329 | por |
| oaire.citation.title | Structural Chemistry | por |
| oaire.citation.volume | 7 | por |
| person.familyName | Rio | |
| person.givenName | Carolina | |
| person.identifier.ciencia-id | 041C-CEBA-D023 | |
| person.identifier.orcid | 0000-0001-5018-6542 | |
| person.identifier.rid | E-2940-2012 | |
| person.identifier.scopus-author-id | 6701614002 | |
| rcaap.rights | restrictedAccess | por |
| rcaap.type | article | por |
| relation.isAuthorOfPublication | b09a638f-82dc-42a8-88d1-a095b345ba06 | |
| relation.isAuthorOfPublication.latestForDiscovery | b09a638f-82dc-42a8-88d1-a095b345ba06 |