Loading...
Please wait, while we are loading the content...
Similar Documents
Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis
| Content Provider | MDPI |
|---|---|
| Author | Datta, Sopanant Limpanuparb, Taweetham |
| Copyright Year | 2020 |
| Description | All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment. |
| Starting Page | 5697 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules25235697 |
| Journal | Molecules |
| Issue Number | 23 |
| Volume Number | 25 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2020-12-03 |
| Access Restriction | Open |
| Subject Keyword | Molecules Water Science and Technology Polychlorinated Dibenzodioxins (pcdds) Polychlorinated Dibenzofurans (pcdfs) Polychlorinated Biphenyls (pcbs) |
| Content Type | Text |
| Resource Type | Article |
