Author: Simone Cenedese

0000000001305073

AUTHOR

Simone Cenedese

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

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.

research product

CCDC 1508075: Experimental Crystal Structure Determination

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

research product

CCDC 1508074: Experimental Crystal Structure Determination

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

research product

PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
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LSLife Sciences
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