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Calculation of vibrational spectra for complexes of alkali-metal and magnesium cations with acetonitrile molecules

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Journal of Applied Spectroscopy Aims and scope

Quantum-chemical calculations of the optimum geometries and vibrational spectra for complexes of acetonitrile (AN) with Li+, Na+, K+, and Mg2+ cations were performed at the B3LYP/6-31+G(d, p) level. The best fit between the calculated and experimental frequency shifts for intramolecular vibrations of coordinated AN as compared to those of uncoordinated AN was observed for coordination number n = 4 for Li+, Na+, and K+ and n = 6 for Mg2+. It was found that the ion-molecule vibrational frequency (cation-solvent) was most sensitive to the number of molecules in the solvation shell.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, 12 K. Marx Str., Ufa, 450000, Russia

    G. P. Mikhailov

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  1. G. P. Mikhailov
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Correspondence to G. P. Mikhailov.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 80, No. 1, pp. 28–32, January–February, 2013.

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Mikhailov, G.P. Calculation of vibrational spectra for complexes of alkali-metal and magnesium cations with acetonitrile molecules. J Appl Spectrosc 80, 25–29 (2013). https://doi.org/10.1007/s10812-013-9715-6

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  • DOI: https://doi.org/10.1007/s10812-013-9715-6

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