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 Title: ROTATIONAL SPECTROSCOPIC STUDIES ON THE CH3CN-CO2 COMPLEX Author(s): Gnanasekar, Sharon Priya Contributor(s): Arunan, Elangannan Subject(s): Structure determination Abstract: The \chem{CH_3CN}-\chem{CO_2} complex was investigated using a Pulsed-Nozzle Fourier Transform Microwave Spectrometer. This complex offers the possibility of observing a ‘carbon-bonded’ structure. The ab initio calculations give three minima structures; a $\pi$-stacked structure, a T-shaped structure with the N end of \chem{CH_3CN} interacting with the C atom of \chem{CO_2}, and a linear structure with the O of \chem{CO_2} interacting with the tetrahedral C of \chem{CH_3CN}. Thus, the T-shaped and the linear structures are bound with a ‘carbon-bond’. The $\pi$-stacked and T-shaped structures have similar binding energies ( -7.7 kJmol$^{-1}$ and -7.6 kJmol$^{-1}$, respectively). Many lines were observed which depend on both \chem{CH_3CN} and \chem{CO_2} concentrations. Six of these lines follow a nearly prolate, ‘a’-type spectra. The K=0 (J = 3-2 to 8-7) rotational transitions have been observed. The B+C value obtained from fitting these transitions is consistent with the value predicted for the T-shaped geometry with an N-C interaction. All lines show hyperfine splitting due to quadrupole coupling of the nitrogen atom. Measurements with isotopic substitutions have been carried out to ascertain the assignment of the rotational transitions. The unassigned lines may belong to the other possible geometries of the \chem{CH_3CN}-\chem{CO_2} complex. Issue Date: 06/20/18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/100837 DOI: 10.15278/isms.2018.WK11 Other Identifier(s): WK11 Date Available in IDEALS: 2018-08-172018-12-12
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