Comparison of Experimental and Experimental–Theoretical Topological Characteristics of the Electron Density in the Crystalline Complex η6-[3-Acetyltetrahydro-6-Phenyl-2Н-1,3-oxazine]tricarbonylchromium(0)

Abstract

Experimental and experimental–theoretical studies (using the molecular invariom) of the electron density distribution are performed for the η⁶-[3-acetyltetrahydro-6-phenyl-2Н-1,3-oxazine]tricarbonylchromium(0) complex. The topological characteristics of the electron density (ρ(r), ∇²ρ(r)) at the critical points (3, –1) coincide in the experimental and experimental–theoretical distributions within the “transferability indices.” The experimental–theoretical study more reliably localizes the “expected” critical points (3, –1) between the chromium atom and arene ligand.