An Analysis of Descriptors of Volatile Organic Compounds and Their Impact on Rate Constant for Reaction with Hydroxyl Radicals

Various characteristics of molecules influence chemistry. This study focused on the different descriptors of volatile organic compounds VOCs and their influence on the rate constant for the gas-phase reaction between each of the VOCs and hydroxyl OH radicals. For the study, a small clustersupercomputer was used to run calculations in the molecular modeling software Gaussian 09 Gaussian, Inc. Wallingford, CT. Five descriptors were calculated and examined for nine groups of VOCs to determine whether any of the descriptors were correlated to experimental rate constants. The five descriptors fell into one of two categories whole molecule descriptors or normal mode descriptors. Data from the study suggests that whole molecule descriptors are usually not related to the rate constant, whereas individual bond descriptors may be useful for the construction of predictive modeling.