Publication
Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine
| dc.contributor.author | Rio, Carolina | |
| dc.date.accessioned | 2014-10-20T15:40:29Z | |
| dc.date.available | 2014-10-20T15:40:29Z | |
| dc.date.issued | 1997 | |
| dc.date.updated | 2014-10-18T10:09:23Z | |
| dc.description.abstract | The standard (p°=0.1 MPa) molar enthalpies of formation for 4-methylbiphenyl, 4,4′-dimethylbiphenyl and 4,4′-dimethyl-2,2′-bipyridine were derived from the standard molar enthalpies of combustion, in oxygen, at T=298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T=298.15 K, were measured by Calvet microcalorimetry. Theoretical calculations at the ab initio restricted Hartree–Fock (RHF) level with second-order Møller–Plesset (MP2) perturbation theory correlation corrections and density functional theory (DFT) have been carried out for all these molecules in order to access their stabilitites relative to the non-substituted ones. The theoretical results are in general good agreement with the experimental results. | por |
| dc.identifier.citation | Rio, Carolina Maria Apolinário do. Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine , J. Chem. Soc., Faraday Trans. 93, 17, 3061-3065, 1997. | por |
| dc.identifier.doi | http://dx.doi.org/10.1590/S2236-345920140 10.1039/A701769C | |
| dc.identifier.issn | 0956-5000 | |
| dc.identifier.other | AUT: CRI01087 | |
| dc.identifier.uri | http://hdl.handle.net/10400.1/5382 | |
| dc.language.iso | eng | por |
| dc.peerreviewed | yes | por |
| dc.publisher | Royal Society of Chemistry | por |
| dc.title | Thermochemical and Theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine | por |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 3065 | por |
| oaire.citation.startPage | 3061 | por |
| oaire.citation.title | Journal of the Chemical Society, Faraday Transactions | por |
| oaire.citation.volume | 93 | 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 | openAccess | por |
| rcaap.type | article | por |
| relation.isAuthorOfPublication | b09a638f-82dc-42a8-88d1-a095b345ba06 | |
| relation.isAuthorOfPublication.latestForDiscovery | b09a638f-82dc-42a8-88d1-a095b345ba06 |