Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations
| Autor: | Mariela M. Nolasco, Catarina F. Araujo, Pedro D. Vaz, Ana M. Amado, Paulo Ribeiro-Claro |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Molecules, Vol 25, Iss 6, p 1374 (2020) |
| Druh dokumentu: | article |
| ISSN: | 1420-3049 70971870 |
| DOI: | 10.3390/molecules25061374 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|