This article is cited in 14 papers

Communications

Experimental, experimental–theoretical and theoretical estimates of intermolecular interaction energies in η₆-[(5-methyl-1,3-oxazolidin-3-yl)benzene]tricarbonylchromium(0)

G. K. Fukin, A. V. Cherkasov

G.A. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhnii Novgorod, Russian Federation

Abstract: The electron density distribution based on a whole-molecule aspherical scattering factor (molecular invariom) and an asymmetric unit-cell aspherical scattering factor (crystal invariom) allows us to analyze both intramolecular and intermolecular interactions in a crystal with sufficient accuracy.

Keywords: high-resolution X-ray diffraction, charge density, periodical DFT calculation, (η₆-arene)tricarbonylchromium.

Language: English

DOI: 10.1016/j.mencom.2021.03.012

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