Ab Initio Calculations of the Rotational Barriers in H2Te2 and (CH3)2Te2

Abstract

The heights of the rotational barriers of the ditelluride bridge in H2Te2 and (CH3)2Te2 have been calculated at the Hartree–Fock level with the 3‐21G basis set. The minima in the rotational potential energy functions occur at torsional angles of 87.58° and 89.32°, respectively. The barriers were determined by complete geometry optimization at each point along the potential surface. In addition, preliminary results on the stability of H2Te2 are reported. The molecule is found to be stable with respect to dissociation into H2Te + Te or H2 + Te2. © 1997 John Wiley & Sons, Inc. Heteroatom Chem 8: 199–202, 1997.

Syntheses, Properties and Structures of [{(C5Me5)2Nb}2NiTe4] and [(tBuC5H4Nb)2Ni5Te7(Ph2PCH2PPh2)2]: The Quest for Tetratelluronickelate Clusters

“…What do we know about the covalency of the Te–Te interaction in pertelluride (Te 2 2– )? X‐ray data suggest a range of 2.67 to 3.05 Å for Te–Te bonds in Te 2 2– , [12–14,24] and covalent Te–Te bonds in the range of 2.74 to 2.93 Å have been reported from theoretical studies carried out on H 2 Te 2 and Me 2 Te 2 25–27. We have calculated (B3WP91/SDD functional/basis set used in this paper) the Te–Te bond lengths for the singlet (2.946 Å) and triplet (3.364 Å) states of free ditelluride Te 2 2– .…”