Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10736
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Carvalho, Luís A. E. Batista de | - |
dc.contributor.author | Marques, M. Paula M. | - |
dc.contributor.author | Teixeira-Dias, José J. C. | - |
dc.date.accessioned | 2009-07-20T10:29:24Z | - |
dc.date.available | 2009-07-20T10:29:24Z | - |
dc.date.issued | 1999 | - |
dc.identifier.citation | Perkin Transactions 2. (1999) 2507-2514 | - |
dc.identifier.issn | 0300-9580 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10736 | - |
dc.description.abstract | Molecular geometries, energies, dipole moments and atomic charges of several conformations of glycine (NH2CH2C(O)OH) and its oxygen-by-sulfur substituted analogues (NH2CH2C(O)SH, NH2CH2C(S)OH and NH2CH2C(S)SH) were determined by ab initio MO calculations at the MP2/6-31G** level, and vibrational frequencies, infrared and Raman intensities were evaluated within the harmonic approximation, at the HF/6-31G** level. Profiles for the potential energy and several geometric parameters as a function of the NC–C(X) (X = O, S) dihedral angle (C–C internal rotation) were obtained using the 3-21G(N*) basis set. Conformational and vibrational effects of oxygen-by-sulfur substitutions are discussed. In particular, the occurrence of intramolecular close contacts between the NH2CH2– and –C(X)YH (X, Y = O or S) moieties of the molecule is considered, for some of the most stable conformations of each analogue. As a general trend, the results clearly point to the stabilisation of the G/anti forms (:NCC 60°, NCCX 180°), highlighting the importance of the N:· · ·H(Y) and N:· · ·S(H) interactions, e.g. in conformers G/anti/s-trans for the thione form (X = S) and G/anti/s-cis for the thiol one (Y = S), respectively. | - |
dc.description.sponsorship | Fundação para a Ciência e a Tecnologia. | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.rights | openAccess | - |
dc.title | Oxygen-by-sulfur substitutions in glycine: conformational and vibrational effects | - |
dc.type | article | - |
degois.publication.firstPage | 2507 | - |
degois.publication.lastPage | 2514 | - |
degois.publication.issue | 11 | - |
degois.publication.title | Journal of the Chemical Society, Perkin Transactions 2 | - |
dc.peerreviewed | yes | - |
dc.identifier.doi | 10.1039/a905073f | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | QFM-UC – Molecular Physical-Chemistry R&D Unit | - |
crisitem.author.researchunit | QFM-UC – Molecular Physical-Chemistry R&D Unit | - |
crisitem.author.orcid | 0000-0002-8059-8537 | - |
crisitem.author.orcid | 0000-0002-8391-0055 | - |
crisitem.author.orcid | 0000-0002-0096-1712 | - |
Appears in Collections: | FCTUC Ciências da Vida - Artigos em Revistas Internacionais FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Oxygen-by-sulfur substitutions in glycine.pdf | Artigo | 268.61 kB | Adobe PDF | View/Open |
Optimized geometries and calculated atomic.doc | Tabelas | 100 kB | Microsoft Word | View/Open |
WEB OF SCIENCETM
Citations
10
4
checked on Oct 2, 2024
Page view(s) 50
517
checked on Oct 8, 2024
Download(s)
289
checked on Oct 8, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.