6533b827fe1ef96bd12864f6
RESEARCH PRODUCT
3-Vinyl-1H-indoles: A conformational study, electronic aspects and reactivity predictions forDiels-Alder reactions
Ulf PindurG. Fischersubject
Atomic orbitalComputational chemistryChemistryPhysical organic chemistryCharge (physics)Reactivity (chemistry)General ChemistryMolecular mechanicsQuantum chemistrydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1995-03-01 | Monatshefte f�r Chemie Chemical Monthly |