Accession Number : AD1051358

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

Descriptive Note : Technical Report,01 Jun 2017,31 Aug 2017

Corporate Author : Excet, Inc. Edgewood

Personal Author(s) : Hartwell, Alida L ; Cabalo,Jerry B

Full Text :

Report Date : 01 May 2018

Pagination or Media Count : 40

Abstract : 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 cluster/supercomputer 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.

Descriptors :   volatile organic compounds , hydroxyl radical , predictive modeling , dipole moments , molecules , aldehydes , hydrocarbons , unsaturated hydrocarbons , organic chemistry

Subject Categories : Organic Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE