The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122
In the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing sp...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/3/748 |
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| author | Andrea Pietropolli Charmet Giorgia Ceselin Paolo Stoppa Nicola Tasinato |
| author_facet | Andrea Pietropolli Charmet Giorgia Ceselin Paolo Stoppa Nicola Tasinato |
| author_sort | Andrea Pietropolli Charmet |
| collection | DOAJ |
| description | In the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing spectroscopic techniques. For this purpose, an accurate characterization of the spectroscopic fingerprint—in particular, those of relevance for rotational–vibrational spectroscopy—of the target molecules is strongly needed. This work provides an integrated computational–theoretical investigation on R1122 (2-Chloro-1,1-difluoro-ethylene, ClHC=CF<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>), a compound widely employed as a key intermediate in different chemical processes. State-of-the-art quantum chemical calculations relying on CCSD(T)-based composite schemes and hybrid CCSD(T)/DFT approaches are used to obtain an accurate prediction of the structural, rotational and vibrational spectroscopic properties. In addition, the equilibrium geometry is obtained by exploiting the semi-experimental method. The theoretical predictions are used to guide the analysis of the experimentally recorded gas-phase infrared spectrum, which is assigned in the 400–6500 cm<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></semantics></math></inline-formula> region. Furthermore, absorption cross sections are accurately determined over the same spectral range. Finally, by using the obtained spectroscopic data, a first estimate of the global warming potential of R1122 vibrational spectra is obtained. |
| first_indexed | 2024-03-09T23:29:26Z |
| format | Article |
| id | doaj.art-a098852e9361436faf895d9edc78a21b |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T23:29:26Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-a098852e9361436faf895d9edc78a21b2023-11-23T17:11:51ZengMDPI AGMolecules1420-30492022-01-0127374810.3390/molecules27030748The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122Andrea Pietropolli Charmet0Giorgia Ceselin1Paolo Stoppa2Nicola Tasinato3Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, I-30172 Mestre, ItalyScuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, ItalyDipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, I-30172 Mestre, ItalyScuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, ItalyIn the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing spectroscopic techniques. For this purpose, an accurate characterization of the spectroscopic fingerprint—in particular, those of relevance for rotational–vibrational spectroscopy—of the target molecules is strongly needed. This work provides an integrated computational–theoretical investigation on R1122 (2-Chloro-1,1-difluoro-ethylene, ClHC=CF<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula>), a compound widely employed as a key intermediate in different chemical processes. State-of-the-art quantum chemical calculations relying on CCSD(T)-based composite schemes and hybrid CCSD(T)/DFT approaches are used to obtain an accurate prediction of the structural, rotational and vibrational spectroscopic properties. In addition, the equilibrium geometry is obtained by exploiting the semi-experimental method. The theoretical predictions are used to guide the analysis of the experimentally recorded gas-phase infrared spectrum, which is assigned in the 400–6500 cm<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></semantics></math></inline-formula> region. Furthermore, absorption cross sections are accurately determined over the same spectral range. Finally, by using the obtained spectroscopic data, a first estimate of the global warming potential of R1122 vibrational spectra is obtained.https://www.mdpi.com/1420-3049/27/3/748quantum chemical calculationsro-vibrational spectroscopyenvironmental chemistryIR spectroscopy |
| spellingShingle | Andrea Pietropolli Charmet Giorgia Ceselin Paolo Stoppa Nicola Tasinato The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 Molecules quantum chemical calculations ro-vibrational spectroscopy environmental chemistry IR spectroscopy |
| title | The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 |
| title_full | The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 |
| title_fullStr | The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 |
| title_full_unstemmed | The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 |
| title_short | The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122 |
| title_sort | spectroscopic characterization of halogenated pollutants through the interplay between theory and experiment application to r1122 |
| topic | quantum chemical calculations ro-vibrational spectroscopy environmental chemistry IR spectroscopy |
| url | https://www.mdpi.com/1420-3049/27/3/748 |
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