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Conference papers
Charge density of a putative intermediary product in the total synthesis of the cephalotaxine
Abstract : A high resolution diffraction measurement have been performed on a putative precursor of cephalotaxine; using a Brücker CCD detector. The compound crystallizes in P21/n space group (V = 1174.49(2) Å-3). 161121 reflections were collected leading to 10690 independent reflections up to 1,11 Å-1 (Rint = 0,0215). Multipole refinement (Hansen and Coppens model [1]) converges with reliability factors (R(F) = 0,0283 and GOF = 1,32). Electron deformation maps show up a strong delocalization over the four cycles. The calculation of the atomic net charges deduced from a k refinement are in agreement with the reactivity (or the non-reactivity) of the compound. The topological properties at the bond critical points (3,-1) are reported and are also in a quite good agreement with the chemistry. Finally the electrostatic potential has been calculated [2] and two different representations are used in order to characterize the compound: 3D isopotential surfaces, and 3D isodensity molecular surface colored by the electrostatic potential (figure). [1] Hansen N. Coppens P.,
Cited literature [2 references]
https://hal.archives-ouvertes.fr/hal-02304547
Contributor : Amandine Lustrement <>
Submitted on : Wednesday, September 30, 2020 - 12:38:03 PM
Last modification on : Saturday, January 9, 2021 - 3:29:49 AM
Contributor : Amandine Lustrement <>
Submitted on : Wednesday, September 30, 2020 - 12:38:03 PM
Last modification on : Saturday, January 9, 2021 - 3:29:49 AM