Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors

Chemosphere

Volumn 95, Issue , 2014, Pages 448-454

  Vikas, ^a   Chayawan, ^a  

^a PANJAB UNIVERSITY   (India)

Author keywords

Chloronaphthalenes; Correlation energy; DFT; PM7; QSPR; Quantum chemical descriptors

Indexed keywords

CHEMICAL ANALYSIS; CHEMICAL BONDS; CRYOGENIC LIQUIDS; DIPOLE MOMENT; ELECTRON CORRELATIONS; ELECTRONEGATIVITY; ELECTRONS; HYDROSTATIC PRESSURE; MOLECULAR STRUCTURE; NAPHTHALENE; POLARIZATION; QUANTUM CHEMISTRY; QUANTUM THEORY; SUPERCOOLING;

CHLORONAPHTHALENES; CORRELATION ENERGY; ELECTRON CORRELATION CONTRIBUTION; POLYCHLORINATED NAPHTHALENES; QSPR; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP; QUANTUM CHEMICAL DESCRIPTORS; SUPERCOOLED LIQUID VAPOR PRESSURE;

DENSITY FUNCTIONAL THEORY;

CHLORONAPHTHALENE DERIVATIVE; POLYCHLORINATED NAPHTHALENE; UNCLASSIFIED DRUG; NAPHTHALENE DERIVATIVE; POLLUTANT;

CORRELATION; ENVIRONMENTAL FATE; HARDNESS; NAPHTHALENE; QUANTUM MECHANICS; VAPOR PRESSURE;

AB INITIO CALCULATION; ACCURACY; ARTICLE; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRON; ELECTRONEGATIVITY; ELECTROPHILICITY; ENERGY; HARDNESS; LIQUID; POLARIZATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; QUANTUM MECHANICS; VAPOR PRESSURE; CHEMICAL MODEL; CHEMISTRY; POLLUTANT; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ELECTRONS; ENVIRONMENTAL POLLUTANTS; MODELS, CHEMICAL; NAPHTHALENES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; VAPOR PRESSURE;

EID: 84887617923     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2013.09.093     Document Type: Article

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