{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,20]],"date-time":"2026-03-20T23:37:08Z","timestamp":1774049828594,"version":"3.50.1"},"reference-count":42,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2022,11,7]],"date-time":"2022-11-07T00:00:00Z","timestamp":1667779200000},"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 Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/50011\/2020"],"award-info":[{"award-number":["UIDB\/50011\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["UIDP\/50011\/2020"],"award-info":[{"award-number":["UIDP\/50011\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["LA\/P\/0006\/2020"],"award-info":[{"award-number":["LA\/P\/0006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>In this work, the structural dynamics of the chloromethanes CCl4, CHCl3 and CH2Cl2 were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT calculations. The overall excellent agreement between experimental and calculated spectra allows a confident assignment of the vibrational features, including not only the molecular fundamental modes but also lattice and combination modes. In particular, an impressive overtone sequence for CHCl3 is fully described by the simulated INS spectrum. In the CCl4 spectrum, the splitting of the \u03bd3 mode at ca. 765\u2013790 cm\u22121 is discussed on the basis of the Fermi resonance vs. crystal splitting controversy.<\/jats:p>","DOI":"10.3390\/molecules27217661","type":"journal-article","created":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T13:17:43Z","timestamp":1667913463000},"page":"7661","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4622-5307","authenticated-orcid":false,"given":"Mariela M.","family":"Nolasco","sequence":"first","affiliation":[{"name":"CICECO\u2014Instituto de Materiais de Aveiro, Departamento de Qu\u00edmica, Universidade de Aveiro, 3810-193 Aveiro, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8345-7916","authenticated-orcid":false,"given":"Mariana Matos","family":"Coimbra","sequence":"additional","affiliation":[{"name":"CICECO\u2014Instituto de Materiais de Aveiro, Departamento de Qu\u00edmica, Universidade de Aveiro, 3810-193 Aveiro, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3228-2570","authenticated-orcid":false,"given":"Stewart F.","family":"Parker","sequence":"additional","affiliation":[{"name":"ISIS Neutron & Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, UK"}]},{"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\/0000-0001-5171-2153","authenticated-orcid":false,"given":"Paulo J. A.","family":"Ribeiro-Claro","sequence":"additional","affiliation":[{"name":"CICECO\u2014Instituto de Materiais de Aveiro, Departamento de Qu\u00edmica, Universidade de Aveiro, 3810-193 Aveiro, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"17998","DOI":"10.1039\/C7CP01286A","article-title":"Inelastic neutron scattering study of reline: Shedding light on the hydrogen bonding network of deep eutectic solvents","volume":"19","author":"Araujo","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Vilela, C., Freire, C.S.R., Ara\u00fajo, C., Rudi\u0107, S., Silvestre, A.J.D., Vaz, P.D., Ribeiro-Claro, P.J.A., and Nolasco, M.M. (2020). Understanding the structure and dynamics of nanocellulose-based composites with neutral and ionic poly(methacrylate) derivatives using inelastic neutron scattering and DFT calculations. 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