Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/106485
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Nolasco, Mariela M. | - |
dc.contributor.author | Araujo, Catarina F. | - |
dc.contributor.author | Vaz, Pedro D. | - |
dc.contributor.author | Amado, Ana M. | - |
dc.contributor.author | Ribeiro-Claro, Paulo J. A. | - |
dc.date.accessioned | 2023-04-05T08:27:39Z | - |
dc.date.available | 2023-04-05T08:27:39Z | - |
dc.date.issued | 2020-03-18 | - |
dc.identifier.issn | 1420-3049 | pt |
dc.identifier.uri | https://hdl.handle.net/10316/106485 | - |
dc.description.abstract | The present work emphasizes the value of periodic density functional theory (DFT) calculations in the assessment of the vibrational spectra of molecular crystals. Periodic calculations provide a nearly one-to-one match between the calculated and observed bands in the inelastic neutron scattering (INS) spectrum of crystalline 4-phenylbenzaldehyde, thus validating their assignment and correcting previous reports based on single molecule calculations. The calculations allow the unambiguous assignment of the phenyl torsional mode at ca. 118-128 cm-1, from which a phenyl torsional barrier of ca. 4000 cm-1 is derived, and the identification of the collective mode involving the antitranslational motion of CH···O bonded pairs, a hallmark vibrational mode of systems where C-H···O contacts are an important feature. | pt |
dc.language.iso | eng | pt |
dc.publisher | MDPI | pt |
dc.relation | UIDB/50011/2020 | pt |
dc.relation | UIDP/50011/2020 | pt |
dc.relation | UIDB/00070/2020 | pt |
dc.relation | SFRH/BD/129040/2017 | pt |
dc.relation | researcher contract IF/01468/2015 under the program IF 2015 | pt |
dc.rights | openAccess | pt |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | pt |
dc.subject | inelastic neutron scattering | pt |
dc.subject | density functional theory | pt |
dc.subject | vibrational assignment | pt |
dc.subject | molecular crystal; torsional potential | pt |
dc.subject | C-H···O hydrogen bonds | pt |
dc.subject.mesh | Biphenyl Compounds | pt |
dc.subject.mesh | Molecular Structure | pt |
dc.subject.mesh | Spectrophotometry, Infrared | pt |
dc.subject.mesh | Models, Molecular | pt |
dc.title | Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations | pt |
dc.type | article | - |
degois.publication.firstPage | 1374 | pt |
degois.publication.issue | 6 | pt |
degois.publication.title | Molecules | pt |
dc.peerreviewed | yes | pt |
dc.identifier.doi | 10.3390/molecules25061374 | pt |
degois.publication.volume | 25 | pt |
dc.date.embargo | 2020-03-18 | * |
uc.date.periodoEmbargo | 0 | pt |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | Com Texto completo | - |
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 |
Files in This Item:
File | Description | Size | Format | |
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Vibrational-dynamics-of-crystalline-4phenylbenzaldehyde-from-INS-spectra-and-periodic-DFT-calculationsMolecules.pdf | 2.32 MB | Adobe PDF | View/Open |
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