The Molecular and Electronic Structure of Nickelatetrazole – A Theoretical Study

Nickelatetrazoles have been proposed as intermediates in the course of the photoreaction of Ni II complexes of [NiP 2 (N 3 ) 2 ] constitution (P 2 : mono‐ or diphosphane ligands). However, any metallatetrazoles as well as their organic analogue, 5 H‐carbatetrazole, could neither be prepared nor identified up to now. Based on density functional theory (DFT) calculations, predictions are given concerning the molecular and electronic structure of tetrazoles. While 5 H‐tetrazole is indeed a rather unstable species, metallatetrazole moieties in square‐planar d 8 transition metal complexes should be experimentally accessible.