Show simple item record
Author | dc.contributor.author | Bock, Charles W. | |
Author | dc.contributor.author | Toro Labbé, Alejandro | |
Admission date | dc.date.accessioned | 2018-12-20T14:39:28Z | |
Available date | dc.date.available | 2018-12-20T14:39:28Z | |
Publication date | dc.date.issued | 1991 | |
Cita de ítem | dc.identifier.citation | Journal of Molecular Structure: THEOCHEM, Volumen 232, Issue C, 2018, Pages 239-247 | |
Identifier | dc.identifier.issn | 01661280 | |
Identifier | dc.identifier.other | 10.1016/0166-1280(91)85258-9 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/156924 | |
Abstract | dc.description.abstract | A systematic investigation of the international rotation of glyoxal (OHC-CHO), fluoroglyoxal (OHC - CFO), chloroglyoxal (OHC-CClO), oxalylfluoride (OFC-CFO) and oxalyl chloride (OClC-CClO) is presented. A new partition for torsional potential functions is shown to be useful in identifying the specific contributions that determine the shape of the resulting curves. SCF-MO theory was used together with gradient techniques and a 6-31G basis set to perform full structural optimizations of trans- and cis-OXC-CXO and for the transition states connecting them. Our results show that all the molecules except oxalyl chloride appear to exist as the trans and cis conform; we present evidence that (OClC-CClO) exists in a trans and a gauche form. © 1991. | |
Lenguage | dc.language.iso | en | |
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 Molecular Structure: THEOCHEM | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Keywords | dc.subject | Computational Theory and Mathematics | |
Keywords | dc.subject | Atomic and Molecular Physics, and Optics | |
Título | dc.title | Theoretical analysis of torsional potential functions. Part II. The rotational isomerization of glyoxal and related molecules | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | SCOPUS | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
Files in this item
- Name:
- item_0000821309.pdf
- Size:
- 1.881Kb
- Format:
- PDF
This item appears in the following Collection(s)
Show simple item record
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile