Rotational Spectra Of The Ch₃cn-co₂ Complex: Observing A Carbon ‘tetrel Bond’

Gnanasekar, Sharon Priya

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https://hdl.handle.net/2142/111210 Copy

Description

Title

Rotational Spectra Of The Ch₃cn-co₂ Complex: Observing A Carbon ‘tetrel Bond’

Author(s)

Gnanasekar, Sharon Priya

Contributor(s)

Arunan, Elangannan

Issue Date

2021-06-25

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111210

DOI

10.15278/isms.2021.FB08

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