A combined experimental and density functional theory investigation of the hydrogen bonding of 2-cyclohexen-1-one and 3-methyl- 2-cyclohexen-1-one in solvents.
2-Cyclohexen-1-one
DFT calculation
Electronic transition
Hydrogen bonding
Solvent effect
Vibrational assignment
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 Feb 2019
05 Feb 2019
Historique:
received:
19
04
2018
revised:
07
08
2018
accepted:
24
09
2018
pubmed:
6
10
2018
medline:
6
10
2018
entrez:
6
10
2018
Statut:
ppublish
Résumé
Hydrogen bonding is a weak chemical interaction widely existed in the variety of organic and biological molecules. As an important structural motif of pyrimidine bases, the solvent effect of the hydrogen bonding of 2-cyclohexen-1-one (CHO) and 3-methyl- 2-cyclohexen-1-one (3MCHO) and its effect on the frequency shift of the CO stretching mode were investigated by using the FT-Raman and UV absorption spectra and density functional theory calculations. The electronic transitions associated with the UV absorptions in different solvents were calculated at B3LYP-TD/6-31++G(d,p) level of theory and employing SCIPCM solvent model. The vibrational spectra of CHO and 3MCHO were assigned on the basis of the FT-Raman spectra in neat liquid and different solvents, the calculated vibrational spectra of monomer and CHO dimers, and the concentration dependent experiments of the band pair intensities. Hydrogen bonding energies of CHO-(H
Identifiants
pubmed: 30290292
pii: S1386-1425(18)30897-7
doi: 10.1016/j.saa.2018.09.045
pii:
doi:
Types de publication
Journal Article
Langues
eng
Pagination
32-39Informations de copyright
Copyright © 2018. Published by Elsevier B.V.