Peculiarities of the M-π interaction in phosphacymantrene derivatives upon the Mn(CO)3 fragment orientation: Experimental and theoretical electron density study

► The results of X-ray and DFT study of phosphacymantrene derivatives are presented. ► The resultant density was analyzed using the quantum theory of atoms in molecules. ► The M-π interaction depending on the M(CO)3 fragment orientation is discussed.