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 Title: Rotational Spectra Of The Ch3cn-co2 Complex: Observing A Carbon ‘tetrel Bond’ Author(s): Gnanasekar, Sharon Priya Contributor(s): Arunan, Elangannan Subject(s): Clusters/Complexes Abstract: The CH$_{3}$CN-CO$_{2}$ complex was investigated using a pulsed nozzle Fourier transform microwave spectrometer. Nitrogen containing compounds generally form a T-shaped complex with CO$_{2}$ having a N-CO$_{2}$ ‘tetrel bond’. For example, microwave spectrum confirmed this structure for HCN-CO$_{2}$ back in 1984, though specific names of intermolecular bonds were not used those days\footnote{Leopold, K. R.; Fraser, G. T.; Klemperer, W. J. Chem. Phys. 1984, 80, 1039–1046.}. We have observed two structures for the CH$_{3}$CN-CO$_{2}$ complex, the T-shaped and a $\pi$-stacked (the CO$_{2}$ is parallel to the CH$_{3}$CN). The ab initio calculations show that the two structures have similar binding energies. The T-shaped structure has a nearly prolate ‘a’–type spectra with the K=1 lines missing, which is consistent with the C$_2$$_v$ symmetry of the T-shaped structure. All rotational transitions observed show hyperfine splitting due to nuclear quadrupole coupling of the nitrogen atom. Measurements with isotopic substitutions have been carried out to ascertain the assignment of the rotational transitions. Issue Date: 2021-06-25 Publisher: International Symposium on Molecular Spectroscopy Genre: Conference Paper / Presentation Type: Text Language: English URI: http://hdl.handle.net/2142/111210 Date Available in IDEALS: 2021-09-24
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