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Photoionization Spectroscopic and Theoretical Study on the Molecular Structures of cis- and trans-3-Chlorothioanisole
[Image: see text] Resonance-enhanced two-photon ionization (R2PI) and mass-analyzed threshold ionization (MATI) spectra are measured for the cis- and trans-3-chlorothioanisole (3ClTA). The first electronic excitation energy (E(1)) and the adiabatic ionization energy (IE) of the cis-rotamer are deter...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8928339/ https://www.ncbi.nlm.nih.gov/pubmed/35309466 http://dx.doi.org/10.1021/acsomega.1c06003 |
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author | Zhang, Zhe Du, Yikui Hou, Gao-Lei Gao, Hong |
author_facet | Zhang, Zhe Du, Yikui Hou, Gao-Lei Gao, Hong |
author_sort | Zhang, Zhe |
collection | PubMed |
description | [Image: see text] Resonance-enhanced two-photon ionization (R2PI) and mass-analyzed threshold ionization (MATI) spectra are measured for the cis- and trans-3-chlorothioanisole (3ClTA). The first electronic excitation energy (E(1)) and the adiabatic ionization energy (IE) of the cis-rotamer are determined to be 33 959±3 and 65 326±5 cm(–1), respectively, and those of the trans-rotamer are determined to be 34102±3 and 65 471±5 cm(–1), respectively. Density functional theory (DFT) calculations confirm that both the cis- and trans-rotamers of 3ClTA are stable and coexist in their respective S(0), S(1), and D(0) states. Both rotamers adopt planar structures with cis- being slightly more stable than trans- in the respective S(0), S(1), and D(0) states. The conformation, substitution, and isotope effects on the molecular structure, active vibrations, and electronic transition and ionization energies of 3ClTA are analyzed. |
format | Online Article Text |
id | pubmed-8928339 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-89283392022-03-18 Photoionization Spectroscopic and Theoretical Study on the Molecular Structures of cis- and trans-3-Chlorothioanisole Zhang, Zhe Du, Yikui Hou, Gao-Lei Gao, Hong ACS Omega [Image: see text] Resonance-enhanced two-photon ionization (R2PI) and mass-analyzed threshold ionization (MATI) spectra are measured for the cis- and trans-3-chlorothioanisole (3ClTA). The first electronic excitation energy (E(1)) and the adiabatic ionization energy (IE) of the cis-rotamer are determined to be 33 959±3 and 65 326±5 cm(–1), respectively, and those of the trans-rotamer are determined to be 34102±3 and 65 471±5 cm(–1), respectively. Density functional theory (DFT) calculations confirm that both the cis- and trans-rotamers of 3ClTA are stable and coexist in their respective S(0), S(1), and D(0) states. Both rotamers adopt planar structures with cis- being slightly more stable than trans- in the respective S(0), S(1), and D(0) states. The conformation, substitution, and isotope effects on the molecular structure, active vibrations, and electronic transition and ionization energies of 3ClTA are analyzed. American Chemical Society 2022-03-07 /pmc/articles/PMC8928339/ /pubmed/35309466 http://dx.doi.org/10.1021/acsomega.1c06003 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/). |
spellingShingle | Zhang, Zhe Du, Yikui Hou, Gao-Lei Gao, Hong Photoionization Spectroscopic and Theoretical Study on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title | Photoionization Spectroscopic and Theoretical Study
on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title_full | Photoionization Spectroscopic and Theoretical Study
on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title_fullStr | Photoionization Spectroscopic and Theoretical Study
on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title_full_unstemmed | Photoionization Spectroscopic and Theoretical Study
on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title_short | Photoionization Spectroscopic and Theoretical Study
on the Molecular Structures of cis- and trans-3-Chlorothioanisole |
title_sort | photoionization spectroscopic and theoretical study
on the molecular structures of cis- and trans-3-chlorothioanisole |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8928339/ https://www.ncbi.nlm.nih.gov/pubmed/35309466 http://dx.doi.org/10.1021/acsomega.1c06003 |
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