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Accurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs

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dc.contributor.authorWang, C. H.
dc.contributor.authorTerracciano, A. C.
dc.contributor.authorXu, M.
dc.contributor.authorVasu, S. S.
dc.contributor.authorMasunov, A. E.
dc.date.accessioned2024-11-29T11:43:35Z
dc.date.available2024-11-29T11:43:35Z
dc.date.issued2021
dc.description.abstract© 2021, The Author(s).Fentanyl is a potent synthetic opioid pain reliever with a high bioavailability that can be used as prescription anesthetic. Rapid identification via non-contact methods of both known and emerging opioid substances in the fentanyl family help identify the substances and enable rapid medical attention. We apply PBEh-3c method to identify vibrational normal modes from 0.01 to 3 THz in solid fentanyl and its selected analogs. The molecular structure of each fentanyl analog and unique arrangement of H-bonds and dispersion interactions significantly change crystal packing and is subsequently reflected in the THz spectrum. Further, the study of THz spectra of a series of stereoisomers shows that small changes in molecular structure results in distinct crystal packing and significantly alters THz spectra as well. We discuss spectral features of synthetic opioids with higher potency than conventional fentanyl such as ohmefentanyl and sufentanil and discover the pattern of THz spectra of fentanyl analogs.
dc.identifier.citationAccurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs / Wang, C.-H. [et al.] // Scientific Reports. - 2021. - 11. - № 1. - 10.1038/s41598-021-83536-y
dc.identifier.doi10.1038/s41598-021-83536-y
dc.identifier.urihttps://www.doi.org/10.1038/s41598-021-83536-y
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85101235011&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000621412400017
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/23678
dc.relation.ispartofScientific Reports
dc.titleAccurate prediction of terahertz spectra of molecular crystals of fentanyl and its analogs
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue1
oaire.citation.volume11
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
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