{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T02:46:49Z","timestamp":1760237209476,"version":"build-2065373602"},"reference-count":41,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2020,3,18]],"date-time":"2020-03-18T00:00:00Z","timestamp":1584489600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["POCI-01-0145-FEDER-007679"],"award-info":[{"award-number":["POCI-01-0145-FEDER-007679"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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\u2013128 cm\u22121, from which a phenyl torsional barrier of ca. 4000 cm\u22121 is derived, and the identification of the collective mode involving the antitranslational motion of CH\u00b7\u00b7\u00b7O bonded pairs, a hallmark vibrational mode of systems where C-H\u00b7\u00b7\u00b7O contacts are an important feature.<\/jats:p>","DOI":"10.3390\/molecules25061374","type":"journal-article","created":{"date-parts":[[2020,3,20]],"date-time":"2020-03-20T07:29:07Z","timestamp":1584689347000},"page":"1374","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Vibrational Dynamics of Crystalline 4-Phenylbenzaldehyde from INS Spectra and Periodic DFT Calculations"],"prefix":"10.3390","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4622-5307","authenticated-orcid":false,"given":"Mariela M.","family":"Nolasco","sequence":"first","affiliation":[{"name":"CICECO, Departamento de Qu\u00edmica, Universidade de Aveiro, P-3810-193 Aveiro, Portugal"}]},{"given":"Catarina F.","family":"Araujo","sequence":"additional","affiliation":[{"name":"CICECO, Departamento de Qu\u00edmica, Universidade de Aveiro, P-3810-193 Aveiro, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9720-9801","authenticated-orcid":false,"given":"Pedro D.","family":"Vaz","sequence":"additional","affiliation":[{"name":"Champalimaud Foundation, Champalimaud Centre for the Unknown, 1400-038 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7572-0980","authenticated-orcid":false,"given":"Ana M.","family":"Amado","sequence":"additional","affiliation":[{"name":"Qu\u00edmica-F\u00edsica Molecular, Departamento de Qu\u00edmica, FCTUC, Universidade de Coimbra, P-3004-535 Coimbra, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5171-2153","authenticated-orcid":false,"given":"Paulo","family":"Ribeiro-Claro","sequence":"additional","affiliation":[{"name":"CICECO, Departamento de Qu\u00edmica, Universidade de Aveiro, P-3810-193 Aveiro, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2020,3,18]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1305","DOI":"10.1021\/acs.biomac.8b00110","article-title":"Hydrogen Bond Dynamics of Cellulose through Inelastic Neutron Scattering Spectroscopy","volume":"19","author":"Araujo","year":"2018","journal-title":"Biomacromolecules"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"452","DOI":"10.1016\/j.saa.2018.06.073","article-title":"Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study","volume":"204","author":"Vaz","year":"2018","journal-title":"Spectrochim. 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