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A rotational investigation of the three isomeric forms of cyanoethynylbenzene (HCC-C6H4-CN): benchmarking experiments and calculations using the "Lego brick" approach.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 2/28/2023, Vol. 25 Issue 8, p6397-6405, 9p
- Publication Year :
- 2023
-
Abstract
- We report the study of three structural isomers of phenylpropiolonitrile (3-phenyl-2-propynenitrile, C<subscript>6</subscript>H<subscript>5</subscript>–C<subscript>3</subscript>N) containing an alkyne function and a cyano group, namely ortho-, meta-, and para-cyanoethynylbenzene (HCC–C<subscript>6</subscript>H<subscript>4</subscript>–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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 25
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 162054742
- Full Text :
- https://doi.org/10.1039/d2cp04825f