Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study
Fourteen highly reactive isomers of C<sub>5</sub>H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C<sub>5</sub>H (<i>l</i>-C<sub>5</sub>H) radical, pent-1,...
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2023-08-01
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| author | Sayon Satpati Tarun Roy Anakuthil Anoop Venkatesan S. Thimmakondu Subhas Ghosal |
| author_facet | Sayon Satpati Tarun Roy Anakuthil Anoop Venkatesan S. Thimmakondu Subhas Ghosal |
| author_sort | Sayon Satpati |
| collection | DOAJ |
| description | Fourteen highly reactive isomers of C<sub>5</sub>H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C<sub>5</sub>H (<i>l</i>-C<sub>5</sub>H) radical, pent-1,3-diyn-5-yliden-1-yl (<b>1</b>), along with its cationic form and the cyclic C<sub>5</sub>H (<i>c</i>-C<sub>5</sub>H), 1-ethynylcycloprop-1-en-2-yl-3-ylidene (<b>2</b>), have recently been detected in the Taurus Molecular Cloud-1. By using the UCCSD(T)/cc-pCVTZ level of theory, the calculated rotational constants and other spectroscopic parameters are found to be in good agreement with the available experimental data for isomers <b>1</b> and <b>2</b>. Therefore, the current theoretical study may assist synthetic chemists and molecular spectroscopists in detecting other isomers in the laboratory or in the interstellar medium (ISM). Thermodynamically favorable rearrangement schemes for forming low-lying isomers <b>1</b>, <b>2,</b> and <b>3</b> have also been studied theoretically, and (2λ<sup>3</sup>-cycloprop-2-en-1-ylidene)ethenylidene (<b>3</b>) with a large dipole moment (μ = 4.73 Debye) is proposed to be a plausible candidate for detection in the ISM. |
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| language | English |
| last_indexed | 2024-03-10T23:03:55Z |
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| spelling | doaj.art-cc1ec41b7e5343a6a30b24094cf0789d2023-11-19T09:31:44ZengMDPI AGAtoms2218-20042023-08-0111911510.3390/atoms11090115Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio StudySayon Satpati0Tarun Roy1Anakuthil Anoop2Venkatesan S. Thimmakondu3Subhas Ghosal4Department of Chemistry, National Institute of Technology Durgapur, M G Avenue, Durgapur 713209, West Bengal, IndiaDepartment of Chemistry, National Institute of Technology Durgapur, M G Avenue, Durgapur 713209, West Bengal, IndiaDepartment of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, West Bengal, IndiaDepartment of Chemistry and Biochemistry, San Diego State University, San Diego, CA 92182-1030, USADepartment of Chemistry, National Institute of Technology Durgapur, M G Avenue, Durgapur 713209, West Bengal, IndiaFourteen highly reactive isomers of C<sub>5</sub>H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C<sub>5</sub>H (<i>l</i>-C<sub>5</sub>H) radical, pent-1,3-diyn-5-yliden-1-yl (<b>1</b>), along with its cationic form and the cyclic C<sub>5</sub>H (<i>c</i>-C<sub>5</sub>H), 1-ethynylcycloprop-1-en-2-yl-3-ylidene (<b>2</b>), have recently been detected in the Taurus Molecular Cloud-1. By using the UCCSD(T)/cc-pCVTZ level of theory, the calculated rotational constants and other spectroscopic parameters are found to be in good agreement with the available experimental data for isomers <b>1</b> and <b>2</b>. Therefore, the current theoretical study may assist synthetic chemists and molecular spectroscopists in detecting other isomers in the laboratory or in the interstellar medium (ISM). Thermodynamically favorable rearrangement schemes for forming low-lying isomers <b>1</b>, <b>2,</b> and <b>3</b> have also been studied theoretically, and (2λ<sup>3</sup>-cycloprop-2-en-1-ylidene)ethenylidene (<b>3</b>) with a large dipole moment (μ = 4.73 Debye) is proposed to be a plausible candidate for detection in the ISM.https://www.mdpi.com/2218-2004/11/9/115C<sub>5</sub>HDFTcoupled-clusterISMrotational constant |
| spellingShingle | Sayon Satpati Tarun Roy Anakuthil Anoop Venkatesan S. Thimmakondu Subhas Ghosal Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study Atoms C<sub>5</sub>H DFT coupled-cluster ISM rotational constant |
| title | Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study |
| title_full | Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study |
| title_fullStr | Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study |
| title_full_unstemmed | Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study |
| title_short | Energetic and Spectroscopic Properties of the Low-Lying Isomers of C<sub>5</sub>H: A High-Level Ab Initio Study |
| title_sort | energetic and spectroscopic properties of the low lying isomers of c sub 5 sub h a high level ab initio study |
| topic | C<sub>5</sub>H DFT coupled-cluster ISM rotational constant |
| url | https://www.mdpi.com/2218-2004/11/9/115 |
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