Research Projects

Oxygenated Volatile Organic Compounds (OVOCs) are used in various applications such as solvents, fuel additives, and cleaning disinfection products. They undergo chemical transformations with atmospheric oxidants, leading to hazardous by-products upon release. The main route of oxidation in the troposphere is OH-radicals initiated photo-oxidation reactions. Atmospheric VOCs have both natural and anthropogenic sources, playing a central role in the production of tropospheric ozone and secondary organic aerosol, along with nitrogen oxides and solar radiation. They can influence atmospheric chemistry, air quality, and climate processes. Examples include chloroacetoacetates, emitted from the paper industry, used as anti-slime agents, and fluorinated diketones (FDKs), used as chelating agents in drug synthesis, dyes, coatings, and metallurgy. FDKs have significant global warming potential due to their structure and carbonyl moieties. Prior to OVOC use, it is crucial to assess their atmospheric fate and environmental impact upon release into the troposphere. The study focuses on the thermo-chemical properties, kinetics, and reaction mechanism for gas phase reactions of FDKs with oxidants at a temperature range of 200-1000 K using Ab-initio quantum methods and Density Functional Theory (DFT) method.