Issue 8, 2023

A rotational investigation of the three isomeric forms of cyanoethynylbenzene (HCC-C6H4-CN): benchmarking experiments and calculations using the “Lego brick” approach

Abstract

We report the study of three structural isomers of phenylpropiolonitrile (3-phenyl-2-propynenitrile, C6H5–C3N) containing an alkyne function and a cyano group, namely ortho-, meta-, and para-cyanoethynylbenzene (HCC–C6H4–CN). The pure rotational spectra of these species have been recorded at room temperature in the millimeter-wave domain using a chirped-pulse spectrometer (75–110 GHz) and a source-frequency modulation spectrometer (140–220 GHz). Assignments of transitions in the vibrational ground state and several vibrationally excited states were supported by quantum chemical calculations using the so-called “Lego brick” approach [A. Melli, F. Tonolo, V. Barone and C. Puzzarini, J. Phys. Chem. A, 2021, 125, 9904–9916]. From these assignments, accurate spectroscopic (rotational and centrifugal distortion) constants have been derived: for all species and all observed vibrational states, predicted rotational constants show relative accuracy better than 0.1%, and often of the order of 0.01%, compared to the experimental values. The present work hence further validates the use of the “Lego brick” approach for predicting spectroscopic constants with high precision.

Graphical abstract: A rotational investigation of the three isomeric forms of cyanoethynylbenzene (HCC-C6H4-CN): benchmarking experiments and calculations using the “Lego brick” approach

Supplementary files

Article information

Article type
Paper
Submitted
15 10 2022
Accepted
21 1 2023
First published
26 1 2023
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2023,25, 6397-6405

A rotational investigation of the three isomeric forms of cyanoethynylbenzene (HCC-C6H4-CN): benchmarking experiments and calculations using the “Lego brick” approach

J. Spaniol, K. L. K. Lee, O. Pirali, C. Puzzarini and M. Martin-Drumel, Phys. Chem. Chem. Phys., 2023, 25, 6397 DOI: 10.1039/D2CP04825F

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