Computational study of solvent effects on the molecular self-assembly of tetrolic acid in solution and implications for the polymorph formed from crystallization

Journal of Physical Chemistry B

Volumn 112, Issue 26, 2008, Pages 7794-7802

  Jie, Chen ^a   Trout, Bernhardt L ^a  

^a Massachusetts Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON TETRACHLORIDE; CARBOXYLIC ACIDS; CRYSTALLIZATION; DIMERS; DYNAMICS; ETHANOL; ETHERS; FLOW INTERACTIONS; MOLECULAR DYNAMICS; NANOCRYSTALLINE ALLOYS; OLIGOMERS; ORGANIC ACIDS; ORGANIC COMPOUNDS; POLYMORPHISM; QUANTUM CHEMISTRY; SELF ASSEMBLY; SOLVENTS;

CARBOXYLIC ACID DIMERS; COMPUTATIONAL STUDIES; MODEL COMPOUNDS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SELF ASSEMBLIES; MOLECULAR SIMULATIONS; RELATIVE STABILITIES; SOLUTION BEHAVIOR; SOLVENT EFFECTS; SOLVENT MOLECULES; SOLVENT STRUCTURES; STRONG INTERACTIONS; SYNTHONS; WEAK INTERACTIONS;

ORGANIC SOLVENTS;

2 BUTYNOIC ACID; 2-BUTYNOIC ACID; FREE RADICAL; SOLVENT; UNSATURATED FATTY ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; DIMERIZATION; HYDROGEN BOND; PHYSICAL CHEMISTRY; SOLUTION AND SOLUBILITY;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; CRYSTALLIZATION; DIMERIZATION; FATTY ACIDS, UNSATURATED; FREE RADICALS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLUTIONS; SOLVENTS;

EID: 47749136559     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp7106582     Document Type: Article

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