Rotational spectroscopic studies on the CH3CN-CO2 complex

Gnanasekar, Sharon Priya

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https://hdl.handle.net/2142/100837 Copy

Description

Title

Rotational spectroscopic studies on the CH3CN-CO2 complex

Author(s)

Gnanasekar, Sharon Priya

Contributor(s)

Arunan, Elangannan

Issue Date

2018-06-20

Keyword(s)

Structure determination

Abstract

The CH3CN-CO2 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 π-stacked structure, a T-shaped structure with the N end of CH3CN interacting with the C atom of CO2, and a linear structure with the O of CO2 interacting with the tetrahedral C of CH3CN. Thus, the T-shaped and the linear structures are bound with a ‘carbon-bond’. The π-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 CH3CN and CO2 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 CH3CN-CO2 complex.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100837

DOI

10.15278/isms.2018.WK11

Copyright and License Information

Copyright 2018 Sharon Priya Gnanasekar

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