Search results for "3-NITROPYRIDINE"

showing 2 items of 2 documents

CCDC 1576752: Experimental Crystal Structure Determination

2017

Related Article: D. Limbach, H. Detert, D. Schollmeyer|2017|IUCrData|2|x171394|doi:10.1107/S2414314617013943

2-(3-bromo-4-methoxyphenyl)-3-nitropyridineSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct

Understanding the participation of 3-nitropyridine in polar Diels–Alder reactions. A DFT study

2015

The reactivity of 3-nitropyridine acting as an electrophilic dienophile in polar Diels-Alder (P-DA) reactions toward three different dienes of increased nucleophilicity has been theoretically studied using DFT methods at the MPWB1K/6-31G(d) level. It has been observed that this aromatic heterocyclic system suffers cycloaddition reactions yielding isoquinoline derivatives. The present DFT study establishes that while the P-DA reactions with isoprene and 1-methoxy-1,3-butadiene take place through a two-stage one-step mechanism, the use of the strong nucleophilic Danishefsky's diene changes the mechanism to a two-step one with formation of a zwitterionic intermediate. These P-DA reactions are …

DieneChemistryPARR FUNCTIONSCiencias QuímicasRegioselectivityREGIOSELECTIVITYCondensed Matter PhysicsBiochemistryCycloaddition3-NITROPYRIDINEchemistry.chemical_compoundQuímica OrgánicaNucleophileMOLECULAR MECHANISMSComputational chemistryDFT INDICESElectrophileOrganic chemistryReactivity (chemistry)Physical and Theoretical ChemistryIsoquinolinePOLAR DIELS-ALDERCIENCIAS NATURALES Y EXACTASIsopreneComputational and Theoretical Chemistry
researchProduct