DFT-based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents

Journal of Physical Chemistry A

Volumn 112, Issue 11, 2008, Pages 2482-2488

  Chang, Chia M ^a  

^a NATIONAL CHUNG HSING UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; DISCRETE FOURIER TRANSFORMS; EIGENVALUES AND EIGENFUNCTIONS; FLOW INTERACTIONS; FLUIDS; FOOD PROCESSING; FREE ENERGY; FUNCTION EVALUATION; HYDROGEN; MOLECULES; ORGANIC COMPOUNDS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION; REGRESSION ANALYSIS; SOLVATION; SOLVENTS; STEEL ANALYSIS;

AMERICAN CHEMICAL SOCIETY (ACS); APROTIC; DENSITY-FUNCTIONAL THEORY (DFT); DESCRIPTORS; DIELECTRIC MEDIUM; ELECTROSTATIC POTENTIAL (ESP); FUKUI FUNCTIONS; HYDROGEN ATOMS; INFRARED (IR); INTERACTION ENERGIES; LINEAR SOLVATION ENERGY RELATIONSHIPS (LSER); LOCAL SOFTNESS; MULTI PARAMETERS; MULTIPLE REGRESSION ANALYSIS; NON POLAR SOLVENTS; NONPOLAR ORGANIC SOLVENTS; REACTIVITY DESCRIPTORS; SOLUTE SOLVENT INTERACTIONS; SOLVATION FREE ENERGIES; SOLVENT SYSTEMS; SPECIFIC EFFECTS; SPECTRAL SHIFTING; STRETCHING FREQUENCIES;

DENSITY FUNCTIONAL THEORY;

ACETONE; SOLVENT;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; QUANTUM THEORY; SOLUTION AND SOLUBILITY; STATISTICAL MODEL; THERMODYNAMICS;

ACETONE; ELECTROSTATICS; LINEAR MODELS; MODELS, CHEMICAL; QUANTUM THEORY; SOLUTIONS; SOLVENTS; THERMODYNAMICS;

EID: 41649116317     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710118r     Document Type: Article

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