Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10302
DC FieldValueLanguage
dc.contributor.authorFausto, R.-
dc.contributor.authorTeixeira-Dias, J. J. C.-
dc.contributor.authorCarey, P. R.-
dc.date.accessioned2009-06-24T11:27:01Z-
dc.date.available2009-06-24T11:27:01Z-
dc.date.issued1991-03-
dc.identifier.citationJournal of the American Chemical Society. 113:7 (1991) 2471-2476en_US
dc.identifier.issn0002-7863-
dc.identifier.urihttp://hdl.handle.net/10316/10302-
dc.description.abstractAb initio SCF-MO calculations were carried out for the molecule N-formylglycine dithio acid using STO-3G and 3-21G basis sets. Structures and energies of several conformations of this molecule determined by gradient geometry refinement are reported, and some conformationally dependent local geometry trends discussed. For conformations involving rotational isomerism about the NH-CH2 and CH,-C(=S) single bonds, the 3-21G results reveal the presence of three conformational states. These conformers are strikingly similar to those determined for glycine dithio esters by X-ray crystallographic and vibrational spectroscopic analyses. One conformer has a small NH-CH2-C-S(thi,,l, torsional angle and close N-to-S(thiol) atom contact. The calculations provide a description of this N.4 nonbonded interaction which has implications for the structure and reactivity of enzyme-substrate complexes which incorporate a similar contact. However, no evidence is found for favorable N-to-S(,hi,,,,) interactions for the conformer which has a small NH-CH2-C=S torsional angle.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleElucidation of the conformational properties of N-formylglycine dithio acid by ab initio SCF-MO calculationsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/ja00007a019-
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-8264-6854-
crisitem.author.orcid0000-0002-0096-1712-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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