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

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
May 01, 2018
Accession Number
AD1051358

Entities

People

  • Alida L. Hartwell
  • Jerry B. Cabalo

Tags

Communities of Interest

  • Counter WMD
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Aromatic Hydrocarbons
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Cyclic Hydrocarbons
  • Density Functional Theory
  • Dipole Moments
  • Electron Density
  • Electrons
  • Hydrocarbons
  • Hydroxyl Radical
  • Molecules
  • Organic Chemistry
  • Organic Compounds
  • Predictive Modeling
  • Unsaturated Hydrocarbons
  • Volatile Organic Compounds

Readers

  • Analytical Chemistry
  • Computational Modeling and Simulation
  • Quantum Chemistry