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The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122
- Source :
- Molecules, Vol 27, Iss 748, p 748 (2022), Molecules; Volume 27; Issue 3; Pages: 748
- Publication Year :
- 2021
-
Abstract
- 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=CF2), 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−1 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.
- Subjects :
- Ro-vibrational spectroscopy
ro-vibrational spectroscopy
Organic Chemistry
Pharmaceutical Science
Analytical Chemistry
Environmental chemistry
IR spectroscopy
Quantum chemical calculations
QD241-441
Chemistry (miscellaneous)
Drug Discovery
Molecular Medicine
quantum chemical calculations
Quantum chemical calculation
environmental chemistry
Physical and Theoretical Chemistry
Settore CHIM/12 - Chimica dell'Ambiente e dei Beni Culturali
Settore CHIM/02 - Chimica Fisica
Subjects
Details
- ISSN :
- 14203049
- Volume :
- 27
- Issue :
- 3
- Database :
- OpenAIRE
- Journal :
- Molecules (Basel, Switzerland)
- Accession number :
- edsair.doi.dedup.....b79b47ad34bcee7d5060dc1825a7d727