Internal rotational barriers by quantum chemical methods. Aromatic carbonyl compounds
| Author | dc.contributor.author | Leiva, Manuel A. | |
| Author | dc.contributor.author | Morales, Raúl G.E. | |
| Author | dc.contributor.author | Vargas, Víctor | |
| Admission date | dc.date.accessioned | 2018-12-20T14:26:55Z | |
| Available date | dc.date.available | 2018-12-20T14:26:55Z | |
| Publication date | dc.date.issued | 1996 | |
| Cita de ítem | dc.identifier.citation | Journal of Physical Organic Chemistry, Volumen 9, Issue 7, 2018, Pages 455-458 | |
| Identifier | dc.identifier.issn | 08943230 | |
| Identifier | dc.identifier.other | 10.1002/(SICI)1099-1395(199607)9:7<455::AID-POC804>3.0.CO;2-H | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/156050 | |
| Abstract | dc.description.abstract | Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirical quantum chemical methods such as AM1 and PM3. Rotational potential barriers in the AM1 approach (VAM1) follow the experimental rotational free energy of activation (ΔG‡) according to the linear relationship ΔG‡ (kJmol-1)= (2-24 ± 0-08) VAM1+(7-79 ± 0-84). A standard deviation of 1-08 kJmol-1 permit leads to a good method for calculations of internal rotational barriers in these aromatic series. © 1996 by John Wiley & Sons, Ltd. | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | John Wiley and Sons Ltd | |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| Source | dc.source | Journal of Physical Organic Chemistry | |
| Keywords | dc.subject | Physical and Theoretical Chemistry | |
| Keywords | dc.subject | Organic Chemistry | |
| Título | dc.title | Internal rotational barriers by quantum chemical methods. Aromatic carbonyl compounds | |
| Document type | dc.type | Artículo de revista | |
| Cataloguer | uchile.catalogador | SCOPUS | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| uchile.cosecha | uchile.cosecha | SI |
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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile