title: Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity.
abstract: 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.
authors.affiliation: Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.
authors.forename: Christopher G
authors.initials: CG
authors.lastname: Gianopoulos
authors.affiliation: Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.|Department of Chemistry, Opole University , ul. Oleska 48, 45-052 Opole, Poland.
authors.forename: Bartosz
authors.initials: B
authors.lastname: Zarychta
authors.affiliation: Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.
authors.forename: Simone
authors.initials: S
authors.lastname: Cenedese
authors.affiliation: Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.
authors.forename: Vladimir V
authors.initials: VV
authors.lastname: Zhurov
authors.affiliation: Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.
authors.forename: A Alan
authors.initials: AA
authors.lastname: Pinkerton