Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5284
DC Field | Value | Language |
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dc.contributor.author | Neta, João Miguel F. | - |
dc.contributor.author | Fausto, Rui | - |
dc.date.accessioned | 2008-09-01T15:07:06Z | - |
dc.date.available | 2008-09-01T15:07:06Z | - |
dc.date.issued | 1998 | en_US |
dc.identifier.citation | Journal of Molecular Structure. 443:1-3 (1998) 41-56 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5284 | - |
dc.description.abstract | The results of a combined vibrational and structural study of methyl cyanoacetate undertaken by Raman and infrared spectroscopy, and ab initio SCF-MO calculations are presented. It is shown that for the isolated molecule situation, as well as in the liquid phase, methyl cyanoacetate exists as a mixture of two main conformers of similar energies, differing by the relative orientation of the NC---C---C=O axis (the syn and skew forms, having a NC---C---C=O dihedral angle equal to 0° and in the ± 140° region, respectively). In the crystalline state, only the thermodynamically most stable syn conformer remains. The ab initio SCF-MO optimized geometries of the various possible conformers, their relative stabilities, dipole moments and harmonic force-fields are presented, and the conformational dependence of some relevant structural parameters is used to characterise the most important intramolecular interactions present in the various forms studied. Finally, results of a normal mode analysis based on the ab initio calculated vibrational spectra are used to help interpret the experimental vibrational data, enabling a detailed assignment of both Raman and infrared spectra. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TGS-3SR3BN2-5/1/852e4ebf0672b59086f751b298a511ae | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.subject | Methyl cyanoacetate | en_US |
dc.subject | Molecular structure | en_US |
dc.subject | Infrared spectrum | en_US |
dc.subject | Raman spectrum | en_US |
dc.subject | Molecular orbital calculations | en_US |
dc.title | Molecular structure and vibrational spectra of methyl cyanoacetate: an FT-IR, raman and ab initio molecular orbital study | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0022-2860(97)00361-X | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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file4633b2c92ce1442b81e7536a17b1bf11.pdf | 863.98 kB | Adobe PDF | View/Open |
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