Search results for "Physical organic chemistry"

showing 2 items of 2 documents

3-Vinyl-1H-indoles: A conformational study, electronic aspects and reactivity predictions forDiels-Alder reactions

1995

On the basis of X-ray geometries, a theoretical conformational study of some 3-vinyl-1H-indoles was performed with quantum chemistry and molecular mechanics programs. Charge, frontier orbitals, and the molecular electrostatic potential derived from quantum chemistry calculations of 3-vinyl-1H-indoles are reliable reactivity parameters to predict the outcome of theDiels-Alder reaction.

Atomic orbitalComputational chemistryChemistryPhysical organic chemistryCharge (physics)Reactivity (chemistry)General ChemistryMolecular mechanicsQuantum chemistryMonatshefte f�r Chemie Chemical Monthly

researchProduct

Understanding the kinetic solvent effects on the 1,3-dipolar cycloaddition of benzonitrile N-oxide: a DFT study

2011

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, ISSN : 0894-3230, DOI : 10.1002/poc.1858, Issue : 7, Volume : 24, pp. 611 – 618, JUILLET 2011.

chemistry.chemical_compoundBenzonitrilechemistryVolume (thermodynamics)Computational chemistryOrganic Chemistry13-Dipolar cycloadditionPhysical organic chemistryOxideDensity functional theoryPhysical and Theoretical ChemistrySolvent effectsElectron localization functionJournal of Physical Organic Chemistry

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PEPhysical Sciences and Engineering
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LSLife Sciences
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