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RESEARCH PRODUCT

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

Christopher G. GianopoulosA. Alan PinkertonBartosz ZarychtaBartosz ZarychtaVladimir V. ZhurovSimone Cenedese

subject

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_common

description

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.

yearjournalcountryeditionlanguage
2016-06-07Journal of Physical Chemistry A
10.1021/acs.jpca.6b03787https://doi.org/10.1021/acs.jpca.6b03787