Issue 7, 2019

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space

Abstract

Recent measurements by the Cassini Ion Neutral Mass Spectrometer demonstrated the presence of numerous carbocations in Titan's upper atmosphere. In [Ali et al., Planet. Space Sci., 2013, 87, 96], an analysis of these measurements revealed the formation of the three-membered cyclopropenyl cation and its methyl derivatives. As a starting point of a future coordinated effort of laboratory experiments, quantum-chemical calculations, and astronomical observations, in the present work the molecular structure and spectroscopic properties of the methyl-cyclopropenyl cation have been investigated by means of state-of-the-art computational approaches in order to simulate its rotational and infrared spectra. Rotational parameters have been predicted with an expected accuracy better than 0.1% for rotational constants and on the order of 1–2% for centrifugal-distortion terms. As for the infrared spectrum, despite the challenge of a large amplitude motion, fundamental transitions have been computed to a good accuracy, i.e., the uncertainties are expected to be smaller than 5–10 wavenumbers.

Graphical abstract: State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space

Supplementary files

Article information

Article type
Paper
Submitted
20 júl 2018
Accepted
07 aug 2018
First published
07 aug 2018

Phys. Chem. Chem. Phys., 2019,21, 3431-3439

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space

C. Puzzarini, N. Tasinato, J. Bloino, L. Spada and V. Barone, Phys. Chem. Chem. Phys., 2019, 21, 3431 DOI: 10.1039/C8CP04629H

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