Vibrational spectrum of pyridazine

Vázquez, Juana; Gozález, Juan Jesús López; Márquez, Fernando José; Boggs, James E.

doi:10.1002/(sici)1097-4555(199806)29:6<547::aid-jrs280>3.0.co;2-0

Cited by 17 publications

(31 citation statements)

References 11 publications

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“…A discussion of these modes is almost impossible, and with the exception of Refs. [53,54] for ν 13 , all experimental assignments lie beyond the likely error bars of the theoretical values.…”

Section: Pyridazinementioning

confidence: 66%

“…Vazquez et al [53] seem to give the correct assignment. This results, however, in the value of ν 20 thus ending up a bit on the low side, and only the value of Ref.…”

Section: Pyridazinementioning

confidence: 92%

“…Pyridazine (Figure 1c) has been of particular interest in the last couple of years [51,52,53]. A large body of experimental data is available, generally measured in the gas phase but when certain modes were unavailable, the authors of Ref.…”

Section: Pyridazinementioning

confidence: 99%

“…[53] assigned this mode to 1120 cm −1 because of their previous assignment. Our calculated ν 5 and ν 6 nearly coincide, • As with ν 5 , the experimental assignment for ν 9 of Vazquez et al [53] differs from the other obtained fundamentals, and is the only one that can be confirmed by our calculations.…”

Section: Pyridazinementioning

confidence: 99%

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Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003

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Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.

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Section: Pyridazinementioning

confidence: 66%

“…Vazquez et al [53] seem to give the correct assignment. This results, however, in the value of ν 20 thus ending up a bit on the low side, and only the value of Ref.…”

Section: Pyridazinementioning

confidence: 92%

Section: Pyridazinementioning

confidence: 99%

Section: Pyridazinementioning

confidence: 99%

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Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003

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“…The vibrational spectra of Zn-Ni-pdz and Cd-Ni-pdz complexes are shown in Figures 1 and 2, respectively. The assignments and the wavenumbers of the vibrational bands of pdz observed in the spectra of the complexes studied are listed in Table 1, together with free pdz wavenumbers for comparison [9,18]. The absorption bands of the complexes are observed in the region from 3700 cm -1 to 3300 cm -1 because of symmetric and asymmetric (OH) stretching vibrations of the coordinated water molecules.…”

Section: Vibrational Spectramentioning

confidence: 99%

Syntheses, spectroscopic and thermal analyses of the hofmann-type metal(II) tetra- cyanonickelate(II) pyridazine complexes: {[M(pdz)Ni(CN)4]∙H2O}n (M = Zn(II) or Cd(II))

Karaağaç¹,

Kürkçüoğlu²

2015

Bull. Chem. Soc. Eth.

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A process analytical approach for quality control of dapivirine in HIV preventive vaginal rings by Raman spectroscopy

Lyndgaard

Spångberg²,

Gilmour

et al. 2014

J Raman Spectroscopy

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An estimated 34 million people are living with human immunodeficiency virus (HIV) worldwide. A polymeric drug delivery device for women has been developed to help reduce male to female vaginal transmission of HIV‐1. The device is an intravaginal slow‐release ring containing the antiretroviral drug dapivirine as the active pharmaceutical ingredient (API). In all pharmaceutical delivery systems, API content is a critical control point. Conventional quantification of the API in vaginal rings is a stepwise, destructive and time‐consuming process involving solvent extraction and high pressure liquid chromatography. This study investigates the potential of Raman spectroscopy for fast and non‐destructive quantification of dapivirine in intravaginal rings. Wide‐area illumination measurements were carried out on rotating rings using a custom built ring spinner. Customized reference rings of known concentrations were used to build calibration models, and the models were verified by rings from production using the established method as reference analysis. Bi‐ and multivariate calibration methods were applied. Models based on band ratios and partial least squares (PLS) regression models performed similarly well resulting in low model and prediction errors. Next to an alternative reference analysis for quality assurance, Raman can also be used as a production process performance analysis and optimization tool due to its non‐destructive nature and speed of analysis. Using measurements on connected spots over the entire ring circumference, the within ring variation in API was determined. ANOVA showed that there was a statistical difference in API distribution over the rings, information that can be of use in process optimization, for example. However, Tukey's honestly significant difference (HSD) test proved that no regions of the ring were out of specifications, indicating a stable production system. Copyright © 2014 John Wiley & Sons, Ltd.

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Vibrational spectrum of pyridazine

Cited by 17 publications

References 11 publications

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Syntheses, spectroscopic and thermal analyses of the hofmann-type metal(II) tetra- cyanonickelate(II) pyridazine complexes: {[M(pdz)Ni(CN)4]∙H2O}n (M = Zn(II) or Cd(II))

A process analytical approach for quality control of dapivirine in HIV preventive vaginal rings by Raman spectroscopy

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