The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122.

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)-base

SUBMITTER: Pietropolli Charmet A 

PROVIDER: S-EPMC8839295 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature