Molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylaminoacetylureas: vibrational characteristics of dicarbonylimide bridge

Ciurla, H.; Michalski, J.; Hanuza, J.; Mączka, Mirosław; Talik, Tadeusz; Talik, Z.

doi:10.1016/j.saa.2005.06.035

Cited by 2 publications

(2 citation statements)

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“…Over the last two decades FIR spectroscopy experienced a renaissance by the tremendous development of THz technology [3] leading to applications as manifold as for the MIR region. The most targeted molecules by modern spectroscopic and computer techniques turned out to be small biomolecules and peptides [4,5,6,7,8,9,10,11].…”

Section: Introductionmentioning

confidence: 99%

“…Due to the much more widespread use of MIR in analytics, the quality of calculations has been proven in numerous examples for that energy range. There is also a number of recent studies in the FIR including theoretical investigations which report on the generally good quality of DFT calculations in that energy range [4,6,7,8,10,11]. However, only few of them even mention the necessity for a treatment of solvent effects and scaling of frequencies in liquid [4] or crystalline samples [5,8] or comment on the reliability of the calculation of intensities compared to frequencies [5].…”

Section: Introductionmentioning

confidence: 99%

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Isomeric xylene molecules in the Terahertz-far infrared regime: Computational chemistry and spectral modeling view

Bande

Bravić

Minnich³

et al. 2017

Vibrational Spectroscopy

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The theoretical assignments of spectral peaks of liquid phase ortho-, meta-, and para-xylene recorded with far-infrared (FIR) and THz spectroscopy in the spectral range between 50 cm-1 and 550 cm-1 is done with density functional theory (DFT) calculations. As THz spectroscopic techniques drastically evolved in recent years, the critical focus of this paper lies on the applicability of theoretical concepts, used as computational standard in near-and mid-IR spectra, to the FIR-THz region. An evaluation of the choice of functionals, basis sets, and appropriate scaling factors as well as the tractability of the liquid phase in a polarizable continuum model is performed. Alongside a new analysis procedure based on spectral Hard Modeling has been developed. DFT line spectra are fitted to experimental FIR spectra where a quantitative track record allows for meaningful comparisons. With all these tools we are able to reproduce experimental spectra in an optically appealing way and we can explain trends for each spectrum as well as across the row of the isomers.

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