Complete vapor phase assignment for the fundamental vibrations of furan, pyrrole and thiophene

Klots, T. D.; Chirico, Robert D.; Steele, W.V.

doi:10.1016/0584-8539(94)80014-6

Cited by 129 publications

(127 citation statements)

References 29 publications

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“…It shall be stressed that our observations fully confirm the assignments of these bands made by Klotz et al; 48 in particular, all gas-phase bands assigned by those authors to subtractive combination bands and hot bands could not be observed in the matrix-isolated compound, as expected.…”

Section: Resultssupporting

confidence: 78%

“…1175 cm -1 , which is absent in the spectra of both the gas-phase 48 and matrix-isolated pyrrole; in the spectra of the amorphous phase a very low-intensity band appears near this frequency that can be the corresponding band for the compound in this phase, though this is uncertain, since no equivalent band has been observed for the liquid. 48 The 1175 cm -1 band in the spectrum of the crystal is here assigned to the first overtone of the γN-H out-of-plane bending mode, whose fundamental in this phase is observed at 590 cm -1 . This band could be expected to considerably intensify in the crystal, as compared with both the liquid and amorphous states, this fact justifying its nonobservation in these experimental conditions.…”

Section: Resultsmentioning

confidence: 95%

“…However, the relative integral intensities were kept as they were obtained in the calculations and are directly comparable. assignments now proposed for both the amorphous and crystalline phases and compares them with those made by Klotz et al 48 for the pure liquid.…”

Section: Resultsmentioning

confidence: 98%

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Self-Aggregation in Pyrrole: Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study

Gómez-Zavaglia

Fausto

2004

J. Phys. Chem. A

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Pyrrole (C 4 H 5 N) was embedded in low-temperature solid inert matrixes (argon, xenon; T ) 9 K) and both the monomer and low-order aggregates characterized by FTIR spectroscopy. The spectroscopic studies were complemented by extensive theoretical [DFT(B3LYP)/6-311++G(d,p)] structural and vibrational studies carried out for the monomer and their self-aggregates (up to four units). The calculated spectrum for monomeric pyrrole fits well those obtained immediately after deposition (at 9 K) of diluted matrixes, which can be prepared keeping the compound at low temperature before deposition and using low fluxes of the sublimate. Annealing of the matrixes to higher temperatures or increasing of the gaseous flux during deposition leads to aggregation, which can be easily recognized spectroscopically. On the basis of the theoretically predicted spectra for the monomer, dimer, trimers, and tetramers of pyrrole, assignments were proposed for the experimentally observed bands. It was also found that the formation of the hydrogen-bonded clusters shows a significant cooperativity effect, which was studied in detail and could be related with several structural and spectroscopic parameters. Infrared spectra of the pure solid compound at low temperatures in both amorphous and crystalline states were also studied and interpreted.

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Section: Resultssupporting

confidence: 78%

Section: Resultsmentioning

confidence: 95%

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Self-Aggregation in Pyrrole: Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study

Gómez-Zavaglia

Fausto

2004

J. Phys. Chem. A

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“…As predicted by the calculation, the C-C stretching vibrations for the imidazoline ring of the syn and anti conformers are assigned to the shoulder and the weak IR band at 896 and 886 cm −1 , respectively. The strong IR bands at 1275, 1185 and 984 cm −1 are assigned to the C-O stretching modes according to the values reported by Klots et al [33] for the furan molecule (1181 and 1067 cm −1 ). The latter bands are assigned to both conformers.…”

Section: Skeletal Modesmentioning

confidence: 99%

Structural and vibrational analyses of 2‐(2‐benzofuranyl)‐2‐imidazoline

Contreras

Montejo

González

et al. 2011

J Raman Spectroscopy

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We have studied 2-(2-benzofuranyl)-2-imidazoline (BFI) and characterized it by using infrared and Raman spectroscopies. The density functional theory (DFT) method together with Pople's basis set shows that two conformers exist for the title molecule as have been theoretically determined in the gas phase and that, probably, an average of both conformations is present in the solid phase. The harmonic vibrational wavenumbers for the optimized geometry of the latter conformer were calculated at the B3LYP/6-31G * level in the proximity of the isolated molecule. For a complete assignment of the IR and Raman spectra in the compound in the solid phase, DFT calculations were combined with Pulay's scaled quantum mechanics force field (SQMFF) methodology in order to fit the theoretical wavenumbers to the experimental ones.

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“…This fact can be explained due to the shorter bond length and higher polarity of the C-S bond in thiophenes [20]. Klots et al [21] and 771 cm −1 [22].…”

Section: Thiophene Vibrationsmentioning

confidence: 99%

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

et al. 2017

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Vibrational frequencies of 2- 5,6,Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.

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Complete vapor phase assignment for the fundamental vibrations of furan, pyrrole and thiophene

Cited by 129 publications

References 29 publications

Self-Aggregation in Pyrrole: Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study

Self-Aggregation in Pyrrole: Matrix Isolation, Solid State Infrared Spectroscopy, and DFT Study

Structural and vibrational analyses of 2‐(2‐benzofuranyl)‐2‐imidazoline

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

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