Title

Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: a single-descriptor based QSAR and DFT study

Document Type

Article

Publication Date

4-2016

Publication Source

Environmental Pollution

Volume

211

Inclusive pages

157-164

DOI

10.1016/j.envpol.2015.12.044

Publisher

Elsevier Ltd

ISBN/ISSN

02697491

Peer Reviewed

yes

Keywords

Computational chemistry, Chemical analysis, Density functional theory, Gases, Molecular graphics, Organic chemicals, Organic pollutants, Oxidation, Polarization, Polychlorinated biphenyls, Principal component analysis, Quantum chemistry, Rate constants, Thermodynamics, Descriptors, Hydroxyl radicals, Kinetics and thermodynamics, Polarizabilities, Polychlorinated biphenyl (PCBs), Quantitative structure-activity relationship modeling, Quantum chemical descriptors, Second-order rate constants

Disciplines

Engineering

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