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https://hdl.handle.net/10316/106485
Título: | Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations | Autor: | Nolasco, Mariela M. Araujo, Catarina F. Vaz, Pedro D. Amado, Ana M. Ribeiro-Claro, Paulo J. A. |
Palavras-chave: | inelastic neutron scattering; density functional theory; vibrational assignment; molecular crystal; torsional potential; C-H···O hydrogen bonds | Data: | 18-Mar-2020 | Editora: | MDPI | Projeto: | UIDB/50011/2020 UIDP/50011/2020 UIDB/00070/2020 SFRH/BD/129040/2017 researcher contract IF/01468/2015 under the program IF 2015 |
Título da revista, periódico, livro ou evento: | Molecules | Volume: | 25 | Número: | 6 | Resumo: | 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. | URI: | https://hdl.handle.net/10316/106485 | ISSN: | 1420-3049 | DOI: | 10.3390/molecules25061374 | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
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Ficheiro | Descrição | Tamanho | Formato | |
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Vibrational-dynamics-of-crystalline-4phenylbenzaldehyde-from-INS-spectra-and-periodic-DFT-calculationsMolecules.pdf | 2.32 MB | Adobe PDF | Ver/Abrir |
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