Computational analyses of the vibrational spectra of fentanyl, carfentanil and remifentanil.
Journal
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
ISSN: 1873-3557
Titre abrégé: Spectrochim Acta A Mol Biomol Spectrosc
Pays: England
ID NLM: 9602533
Informations de publication
Date de publication:
05 Apr 2022
05 Apr 2022
Historique:
received:
16
04
2021
revised:
30
11
2021
accepted:
12
12
2021
pubmed:
11
1
2022
medline:
9
2
2022
entrez:
10
1
2022
Statut:
ppublish
Résumé
The infrared (IR) spectra of fentanyl, carfentanil and remifentanil, and protonated salts, are computed using quantum chemistry methods. New experimental FTIR spectra are also reported and compared to the calculations. The accuracy of two density functional theory methods, B3LYP and M06-2X, are tested against higher level theories (MP2) and the experimental data. Gas phase IR spectra are calculated for both the neutral and protonated molecules in order to compare with the experimental data measured for various salts of fentanyl and its analogues. Key vibrational modes are selected and studied in detail using a vibrational mode locality calculation. The main contributing atomic movements in these vibrational modes are identified.
Identifiants
pubmed: 35007908
pii: S1386-1425(21)01340-8
doi: 10.1016/j.saa.2021.120763
pii:
doi:
Substances chimiques
carfentanil
LA9DTA2L8F
Remifentanil
P10582JYYK
Fentanyl
UF599785JZ
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
120763Informations de copyright
Crown Copyright © 2022. Published by Elsevier B.V. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.