Properties of formyl chloride, HC(O)Cl, have been investigated via a combined experimental and theoretical approach. The molecule was synthesized by UV photolysis of (1) Cl2/CH3Cl/O2 mixtures and (2) Cl2/HCHO mixtures, monitored by FT-IR spectroscopy. In system (1), atomic chlorine attacks CH3Cl to make CH2Cl that leads to OOCH2Cl peroxy radicals by addition of oxygen. Self-reaction of the peroxy species forms OCH2Cl, which readily loses H by reaction with O2 to form HO2 plus HC(O)Cl. In system (2), Cl atoms react with HCHO to make HCO, which reacts with molecular Cl2 to make HC(O)Cl. HC(O)Cl is unstable at room temperature and, with a lifetime of minutes, decomposes yielding CO. The rate coefficient for homogeneous decomposition of HC(O)Cl has been studied by ab initio computational methods (CCSD(T)/aug-cc-pVTZ). The main aim of tAhe experiments is to quantify the IR absorption cross sections of HC(O)Cl, which requires knowledge of the absolute concentration, found both from the consumption of reactants and from the long-time formation of CO. Cross-sections and integrated IR band strengths were determined for the C-Cl and C=O vibrational bands, a calibration which allows quantitative analysis of HC(O)Cl by FT-IR spectroscopy in other systems, and the IR spectrum is compared to results from an anharmonic ab initio analysis.

Studies of the kinetics and infrared spectrum of HC(O)Cl

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.