Complexation of atmospheric BVOCs in the gas phase: Theoretical and FP-FTMW study
Biogenic volatile organic compounds (BVOCs) are emitted into the atmosphere naturally mainly via vegetation. Among these are monoterpenes (C10H16) and terpenoids (oxygen-containing terpenes), which are of atmospheric interest. These molecules can be oxidized by OH, O3 and NOx resulting in several oxidation and degradation products that alter numerous physical and chemical processes in the atmosphere. They can also form Van der Waals complexes and/or hydrogen-bonded complexes with water or other molecules present in the atmosphere. Within this context, many BVOCs along with their hydration complexes have been characterized in our group, with Fourier transform microwave spectroscopy (FTMW) employing Fabry-Perot spectrometers operating within the 2-20 GHz range.1,2 A new approach will be presented here, which combines theoretical ab initio and DFT calculations with pure rotational spectroscopy in the microwave domain to characterize complexes of terpenoids with sulfur containing species instead of water. Most recent results will be presented, including a discussion on H-bonding from sulfur containing species, on experimentally observed systems.3
1. M. Tudorie, L.H. Coudert, T.R. Huet, D. Jegouso, and G. Sedes, J. Chem. Phys. 134, 074314 (2011).
2. S. Kassi, D. Petitprez, and G. Wlodarczak, J. Mol. Struct. 517, 375 (2000).
3. The present work was funded by the French ANR Labex CaPPA through the PIA under contract ANR-11-LABX-0005-01, by the Regional Council Hauts de France, the European Funds for Regional Economic Development (FEDER), by the French Ministère de l’Enseignement Supérieur et de la Recherche. It is a contribution to the CPER research Project CLIMIBIO.