Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/18084
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Carvalho, L. A. E. Batista de | - |
dc.contributor.author | Teixeira-Dias, J. J. C. | - |
dc.contributor.author | Fausto, R. | - |
dc.date.accessioned | 2012-01-03T10:45:35Z | - |
dc.date.available | 2012-01-03T10:45:35Z | - |
dc.date.issued | 1990 | - |
dc.identifier.uri | https://hdl.handle.net/10316/18084 | - |
dc.description.abstract | An improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment. | por |
dc.language.iso | eng | por |
dc.publisher | Springer | por |
dc.rights | openAccess | por |
dc.title | A molecular mechanics force field for conformational analysis of aliphatic acyclic amines | por |
dc.type | article | por |
degois.publication.firstPage | 533 | por |
degois.publication.lastPage | 542 | por |
degois.publication.title | Structural Chemistry | por |
dc.peerreviewed | Yes | por |
dc.identifier.doi | 10.1007/BF00674129 | - |
degois.publication.volume | 1 | por |
uc.controloAutoridade | Sim | - |
item.openairetype | article | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
crisitem.author.researchunit | QFM-UC – Molecular Physical-Chemistry R&D Unit | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8059-8537 | - |
crisitem.author.orcid | 0000-0002-0096-1712 | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Structural Chemistry, 1 (1990) 533.pdf | 679.27 kB | Adobe PDF | View/Open |
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