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Gianopoulos CG, Zarychta B, Cenedese S, et al. Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity. J Phys Chem A. 2016;120(23):4059-70doi: 10.1021/acs.jpca.6b03787.
Gianopoulos, C. G., Zarychta, B., Cenedese, S., Zhurov, V. V., & Pinkerton, A. A. (2016). Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity. The journal of physical chemistry. A, 120(23), 4059-70. https://doi.org/10.1021/acs.jpca.6b03787
Gianopoulos, Christopher G, et al. "Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity." The journal of physical chemistry. A vol. 120,23 (2016): 4059-70. doi: https://doi.org/10.1021/acs.jpca.6b03787
Gianopoulos CG, Zarychta B, Cenedese S, Zhurov VV, Pinkerton AA. Experimental and Theoretical Electron Density Determination for Two Norbornene Derivatives: Topological Analysis Provides Insights on Reactivity. J Phys Chem A. 2016 Jun 16;120(23):4059-70. doi: 10.1021/acs.jpca.6b03787. Epub 2016 Jun 07. PMID: 27232652.
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J Phys Chem A. 2016 Jun 16;120(23):4059-70. doi: 10.1021/acs.jpca.6b03787. Epub 2016 Jun 07.

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

The journal of physical chemistry. A

Christopher G Gianopoulos, Bartosz Zarychta, Simone Cenedese, Vladimir V Zhurov, A Alan Pinkerton

Affiliations

  1. Department of Chemistry, School of Green Chemistry and Engineering, The University of Toledo , Toledo, Ohio 43606-3390, United States.
  2. Department of Chemistry, Opole University , ul. Oleska 48, 45-052 Opole, Poland.

PMID: 27232652 DOI: 10.1021/acs.jpca.6b03787

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.

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