Dehalogenation of persistent halogenated organic compounds: A review of computational studies and quantitative structure–property relationships
J Luo, J Hu, X Wei, L Fu, L Li - Chemosphere, 2015 - Elsevier
Dehalogenation is one of the highly important degradation reactions for halogenated
organic compounds (HOCs) in the environment, which is also being developed as a …
organic compounds (HOCs) in the environment, which is also being developed as a …
Studies of thermodynamic properties and relative stability of a series of polyfluorinated dibenzo-p-dioxins by density functional theory
X Yang, H Liu, H Hou, A Flamm, X Zhang… - Journal of hazardous …, 2010 - Elsevier
The thermodynamic properties of 75 polyfluorinated dibenzo-p-dioxins (PFDDs) in the ideal
gas state at 298.15 K and 1.013× 105Pa have been calculated at the B3LYP/6-311G* level …
gas state at 298.15 K and 1.013× 105Pa have been calculated at the B3LYP/6-311G* level …
FT-IR spectroscopic and dft computational study on solvent effects on 8-hydroxy-2-quinolinecarboxylic acid
S Badoğlu, Ş Yurdakul - Optics and spectroscopy, 2015 - Springer
Solvent effects on the spectroscopic, structural, and electronic properties of 8-hydroxy-2-
quinolinecarboxylic acid (8HQC) were analyzed theoretically and experimentally. Density …
quinolinecarboxylic acid (8HQC) were analyzed theoretically and experimentally. Density …
Theoretical study on hydrophilicity and thermodynamic properties of polyfluorinated dibenzofurans
J Shi, H Liu, L Sun, H Hou, Y Xu, Z Wang - Chemosphere, 2011 - Elsevier
Logarithm values of octanol–water partition coefficients (log K ow) of polyfluorinated
dibenzofurans (PFDFs) were calculated based on group contributions, and their …
dibenzofurans (PFDFs) were calculated based on group contributions, and their …
[PDF][PDF] DFT study of solvent effects on tautomerization of 4-(2-thiazolylazo)-resorcinol
Here, the structural parameters of the enol and keto tautomers of the 4-(2-thiazolylazo)-
resorcinol (TAR) were determinate. Also, tautomerization mechanism of the TAR was …
resorcinol (TAR) were determinate. Also, tautomerization mechanism of the TAR was …
Theoretical Study of the Molecular Geometries, Electronic and Thermodynamic Properties of Chlorinated Dipyrido‐(3,2‐a:2′,3′‐c)‐Phenazine
LO Olasunkanmi, J Ige, GO Ogunlusi - Journal of Chemistry, 2013 - Wiley Online Library
Theoretical study of the molecular geometries, electronic and thermodynamic properties of
dipyrido‐(3, 2‐a: 2′, 3′‐c)‐phenazine (dppz) was carried out in the gas phase under …
dipyrido‐(3, 2‐a: 2′, 3′‐c)‐phenazine (dppz) was carried out in the gas phase under …
[PDF][PDF] Research Article Theoretical Study of the Molecular Geometries, Electronic and Thermodynamic Properties of Chlorinated Dipyrido-(3, 2-a: 2′, 3′-c) …
LO Olasunkanmi, J Ige, GO Ogunlusi - 2013 - academia.edu
Research Article Theoretical Study of the Molecular Geometries, Electronic and
Thermodynamic Properties of Chlorinated Dipyrido- Page 1 Hindawi Publishing …
Thermodynamic Properties of Chlorinated Dipyrido- Page 1 Hindawi Publishing …
[引用][C] Theoretical Study of the Molecular Geometries, Electronic and Thermodynamic Properties of Chlorinated Dipyrido-(3, 2-a: 𝟐′, 𝟑′-c)-Phenazine
LO Olasunkanmi, J Ige, GO Ogunlusi - Journal of Chemistry - Hindawi