Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10491
DC FieldValueLanguage
dc.contributor.authorGil, Francisco P. S. C.-
dc.contributor.authorCosta, A. M. Amorim da-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.date.accessioned2009-07-06T13:36:17Z-
dc.date.available2009-07-06T13:36:17Z-
dc.date.issued1995-11-
dc.identifier.citationThe Journal of Physical Chemistry. 99:45 (1995) 16586-16589en_US
dc.identifier.urihttp://hdl.handle.net/10316/10491-
dc.description.abstractConformational energies, structural parameters and vibrational frequencies for the tgg’, ggg’, ttg, and ttt conformers of CH~XCH~CHZY(XH, Y = 0, S) have been determined by MO ab initio calculations at the MP2/6-31G* level. The results show that the relative strength of the intramolecular X. *HY interaction in tgg’ and ggg‘ conformers diminishes gradually along the series of molecules (0,O) - (0,s) - (S,O) - (S,S), as the X* * *HY contact distance increases by ca. 2 x 10 pm for each of these substitutions. For the (0,O) and (0,s) molecules, the CX-CC trans form is favored over the gauche arrangement, whereas for the (S,O) and ( S , S ) molecules, the gauche conformation is more stable. In addition, the oxygen-by-sulfur substitution in the YH bond increases the relative stability of the CC-YH gauche form with respect to the trans arrangement. In turn, gauche,gauche’ arrangements for the XC-CY and CC-YH axes, respectively, lead to closing of intramolecular rings through X. SHY attractive interactions, hence contributing to improve the stability of the conformations with those dihedral arrangements.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleOxygen-by-Sulfur Substitution in CH3OCH2CH2OH: An Ab Initio Comparative Study of Conformational Effects and Intramolecular Interactionsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/j100045a016-
item.languageiso639-1en-
item.grantfulltextopen-
item.fulltextCom Texto completo-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCenter for Physics, University of Coimbra-
crisitem.author.orcid0000-0001-7546-0288-
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
Oxygen-by-Sulfur Substitution in CH30CH2CH20H.pdf408.39 kBAdobe PDFView/Open
Show simple item record

Page view(s)

204
checked on Oct 15, 2019

Download(s)

52
checked on Oct 15, 2019

Google ScholarTM

Check

Altmetric

Dimensions


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.