0000000001305073

AUTHOR

Simone Cenedese

showing 3 related works from this author

Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity

2016

The electron density distribution of two substituted norbornene derivatives (cis-5-norbornene-endo-2,3-dicarboxylic anhydride (1) and 7-oxabicylo[2.2.1]hept-5-ene-exo-2,3-dicarboxylic anhydride (2) has been determined from low-temperature (20 K) X-ray diffraction data and from DFT calculations with periodic boundary conditions. Topological analysis of the electron density is discussed with respect to exo-selective additions, the partial retro-Diels-Alder (rDA) character of the ground state, and intermolecular interaction energies.

ImaginationDiffractionElectron densityChemical substancemedia_common.quotation_subject010402 general chemistry010403 inorganic & nuclear chemistryTopology01 natural sciences0104 chemical scienceschemistry.chemical_compoundchemistryComputational chemistryPeriodic boundary conditionsReactivity (chemistry)Physical and Theoretical ChemistryGround stateNorbornenemedia_commonJournal of Physical Chemistry A
researchProduct

CCDC 1508075: Experimental Crystal Structure Determination

2016

Related Article: Christopher G. Gianopoulos, Bartosz Zarychta, Simone Cenedese, Vladimir V. Zhurov, A. Alan Pinkerton|2016|J.Phys.Chem.A|120|4059|doi:10.1021/acs.jpca.6b03787

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters7-oxabicyclo(2.2.1)hept-5-ene-exo-23-dicarboxylic anhydrideExperimental 3D Coordinates
researchProduct

CCDC 1508074: Experimental Crystal Structure Determination

2016

Related Article: Christopher G. Gianopoulos, Bartosz Zarychta, Simone Cenedese, Vladimir V. Zhurov, A. Alan Pinkerton|2016|J.Phys.Chem.A|120|4059|doi:10.1021/acs.jpca.6b03787

Space GroupCrystallographyCrystal SystemCrystal Structurecis-5-norbornene-endo-23-dicarboxylic anhydrideCell ParametersExperimental 3D Coordinates
researchProduct