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 7 2018
Accepted
07 8 2018
First published
07 8 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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