Theoretical Calculations of Infrared Bands of CH3+ and CH5+ 


Vol. 34,  No. 7, pp. 2051-2055, Jul.  2013
10.5012/bkcs.2013.34.7.2051


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  Abstract

Existing theoretical calculations predict that infrared spectra of the two most fundamental reactive carbo-ions, methyl cation CH3 + with D3h symmetry and protonated methyl cation CH5 + with Cs(I), Cs(II), and C2v symmetries, appear together in the 7-μm region corresponding to the C-H bending modes. Vibrational band profiles of CH3 + and CH5 + have been compared by ab initio calculation methods that use the basis sets of MP2/ aug-cc-pVTZ and CCSD(T)/cc-pVTZ. Our results indicate that the bands of rotation-vibration transitions of CH3 + and CH5 + should overlap not only in the 3-μm region corresponding to the C-H stretching modes but also in the 7-μm region corresponding to the C-H bending modes. Five band intensities of CH5 + among fifteen vibrational transitions between 6 and 8 μm region are stronger than those of the ν2 and ν4 bands in CH3 +. Ultimate near degeneracy of the two bending vibrations ν2 and ν4 of CH3 + along with the stronger intensities of CH5 + in the three hydrogen scrambling structures may cause extreme complications in the analysis of the highresolution carbo-ion spectra in the 7-μm region.

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  Cite this article

[IEEE Style]

M. A. Matin, J. Jang, S. M. Park, "Theoretical Calculations of Infrared Bands of CH3+ and CH5+," Bulletin of the Korean Chemical Society, vol. 34, no. 7, pp. 2051-2055, 2013. DOI: 10.5012/bkcs.2013.34.7.2051.

[ACM Style]

Mohammad A. Matin, Joonkyung Jang, and Seung Min Park. 2013. Theoretical Calculations of Infrared Bands of CH3+ and CH5+. Bulletin of the Korean Chemical Society, 34, 7, (2013), 2051-2055. DOI: 10.5012/bkcs.2013.34.7.2051.

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ISSN(Print) 0253-2964
ISSN(Online) 1229-5949