Conformational analysis of cis-2-halocyclohexanols; Solvent effects by NMR and theoretical calculations

Journal of Organic Chemistry

Volumn 76, Issue 1, 2011, Pages 145-153

  Basso, Ernani A ^a   Abiko, Layara A ^a   Gauze, Gisele F ^a   Pontes, Rodrigo M ^a  

^a STATE UNIVERSITY OF MARINGÁ   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ATOMIC RADIUS; AXIAL POSITIONS; CLASSICAL MOLECULAR DYNAMICS; CONFORMATIONAL ANALYSIS; CONFORMATIONAL ENERGIES; CONFORMATIONAL PREFERENCES; GASPHASE; HYDROGEN BONDINGS; HYDROXYL GROUPS; LOW TEMPERATURE NMR; LOWER ENERGIES; MOLECULAR CAVITY; MOLECULAR DYNAMIC SIMULATIONS; PERTURBATION THEORY; SMALL ENERGY; SOLUTION BEHAVIOR; SOLVATION MODELS; SOLVENT EFFECTS; THEORETICAL CALCULATIONS;

ACETONE; BROMINE; CHLORINE; COMPUTER SIMULATION; FLUORINE; GASES; HYDROGEN; HYDROGEN BONDS; ISOMERS; METHANOL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PERTURBATION TECHNIQUES;

MOLECULAR DYNAMICS;

2 BROMOCYCLOHEXANOL; 2 CHLOROCYCLOHEXANOL; 2 FLUOROCYCLOHEXANOL; CYCLOHEXANOL DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; SOLVATION; STRUCTURE ANALYSIS; THEORETICAL MODEL;

EID: 78650886246     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo101819u     Document Type: Article

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