Publication: DFT, FT-IR and FT-Raman investigations of 1-methyl-2- imidazolecarboxaldehyde
dc.contributor.author | Polat T., Yurdakul S. | |
dc.contributor.author | Polat, T, Yurdakul, S | |
dc.date.accessioned | 2023-05-09T16:08:24Z | |
dc.date.available | 2023-05-09T16:08:24Z | |
dc.date.issued | 2013-10-01 | |
dc.date.issued | 2013.01.01 | |
dc.description.abstract | The FT-IR and FT-Raman spectra of 1-methyl-2-imidazolecarboxaldehyde were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. Optimized geometric parameters, conformational equilibria, normal mode frequencies, and corresponding vibrational assignments of title molecule were examined by means of density functional theory (DFT) method with B3LYP/6-311++G(d,p) basis set. All vibrational frequencies were assigned in detail with the help of total energy distribution (TEDs). The results showed that the DFT/B3LYP method predics vibrational frequencies and the structural parameters effectively. Furthermore, solvent effects are investigated in different solvents (chloroform, dimethylsulfoxide and water) using the self-consistent isodensity polarizable continuum model (SCI-PCM). All results indicate that the combination of SCI-PCM model and DFT/B3LYP/6-311++G(d,p) calculation could give excellent explanations of the solvent effects. Intermolecular hydrogen bonding between 1-methyl-2-imidazolecarboxaldehyde and water was investigated using quantum chemical methods. DFT calculations were used to optimize the adducts of heterocycle with the single water molecule. © 2013 Elsevier B.V. All rights reserved. | |
dc.identifier.doi | 10.1016/j.molstruc.2013.09.003 | |
dc.identifier.eissn | 1872-8014 | |
dc.identifier.endpage | 37 | |
dc.identifier.issn | 0022-2860 | |
dc.identifier.scopus | 2-s2.0-84884642350 | |
dc.identifier.startpage | 27 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12597/12965 | |
dc.identifier.volume | 1053 | |
dc.identifier.wos | WOS:000328178800005 | |
dc.relation.ispartof | Journal of Molecular Structure | |
dc.relation.ispartof | JOURNAL OF MOLECULAR STRUCTURE | |
dc.rights | false | |
dc.subject | 1-Methyl-2-imidazolecarboxaldehyde | DFT | Hydrogen bonding | SCI-PCM | Solvent effect | Vibrational spectra | |
dc.title | DFT, FT-IR and FT-Raman investigations of 1-methyl-2- imidazolecarboxaldehyde | |
dc.title | DFT, FT-IR and FT-Raman investigations of 1-methy1-2-imidazolecarboxaldehyde | |
dc.type | Article | |
dspace.entity.type | Publication | |
oaire.citation.volume | 1053 | |
relation.isScopusOfPublication | b3389907-2f78-48c1-8b3e-48e8b1e71997 | |
relation.isScopusOfPublication.latestForDiscovery | b3389907-2f78-48c1-8b3e-48e8b1e71997 | |
relation.isWosOfPublication | 3d7a56df-d508-4b5a-836a-147dad32ff11 | |
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