Rotational spectroscopic studies of the tetrel bonded CH3CN-CO2 complex

Gnanasekar, Sharon Priya ; Arunan, Elangannan (2022) Rotational spectroscopic studies of the tetrel bonded CH3CN-CO2 complex Journal of Molecular Spectroscopy, 388 . p. 111671. ISSN 00222852

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Official URL: http://doi.org/10.1016/j.jms.2022.111671

Related URL: http://dx.doi.org/10.1016/j.jms.2022.111671

Abstract

The rotational spectra of the weakly bound acetonitrile-carbon dioxide complex have been recorded using a pulsed-nozzle Fourier transform microwave spectrometer. In a supersonic expansion using helium as the carrier gas, the two lowest energy conformers were observed. A T-shaped structure where the nitrogen end of CH3CN donates electron density to the C center of CO2, and a slipped-parallel structure where the CO2 and CH3CN are aligned such that the linear heavy atom backbones are parallel. Spectra were also recorded for the CD3CN∙∙∙CO2 and the CH313CN∙∙∙CO2 isotopologues which help to confirm the structures observed. The spectra show hyperfine splitting due to nitrogen quadrupole coupling which could be resolved. The CH3CN∙∙∙CO2 complex offers the possibility to study the tetrel bond involving the three C atoms of the system. The observed T-shaped structure is bound by a N∙∙∙C carbon/tetrel bond. The Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) analyses are used to identify the non-covalent interactions present in this complex and investigate different types of tetrel bonds.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Inc.
Keywords:Tetrel bond, Microwave spectroscopy, Non-covalent interactions
ID Code:130992
Deposited On:02 Dec 2022 05:27
Last Modified:02 Dec 2022 05:27

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