Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/8271
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Nolasco, Mariela M. | - |
dc.contributor.author | Amado, Ana M. | - |
dc.contributor.author | Ribeiro-Claro, Paulo J. A. | - |
dc.date.accessioned | 2009-02-09T14:32:09Z | - |
dc.date.available | 2009-02-09T14:32:09Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | ChemPhysChem. 7:10 (2006) 2150-2161 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/8271 | - |
dc.description.abstract | A new computationally-assisted methodology (PiMM), which accounts for the effects of intermolecular interactions in the crystal, is applied to the complete assignment of the Raman and infrared vibrational spectra of room temperature forms of crystalline caffeine, theobromine, and theophylline. The vibrational shifts due to crystal packing interactions are evaluated from ab initio calculations for a set of suitable molecular pairs, using the B3LYP/6-31G* approach.The proposed methodology provides an answer to the current demand for a reliable assignment of the vibrational spectra of these methyl-xanthines, and clarifies several misleading assignments. The most relevant intermolecular interactions in each system and their effect on the vibrational spectra are considered and discussed. Based on these results, significant insights are obtained for the structure of caffeine in the anhydrous form (stable at room temperature), for which no X-ray structure has been reported. A possible structure based on C(8)-H...N(9) and C(1,3)-H...O intermolecular interactions is suggested. | en_US |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Computationally-Assisted Approach to the Vibrational Spectra of Molecular Crystals: Study of Hydrogen-Bonding and Pseudo-Polymorphism13 | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1002/cphc.200600308 | en_US |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
crisitem.author.researchunit | QFM-UC – Molecular Physical-Chemistry R&D Unit | - |
crisitem.author.orcid | 0000-0002-4622-5307 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
SCOPUSTM
Citations
66
checked on Apr 22, 2024
WEB OF SCIENCETM
Citations
1
68
checked on Apr 2, 2024
Page view(s)
299
checked on Apr 23, 2024
Download(s)
377
checked on Apr 23, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.