Ultra-Weak Metal-Metal Bonding: Is There a Beryllium-Beryllium Triple Bond?

Shahnaz S Rohman; Chayanika Kashyap; Sabnam S Ullah; Ankur K Guha; Lakhya J Mazumder; Pankaz K Sharma

doi:10.1002/cphc.201900051

Ultra-Weak Metal-Metal Bonding: Is There a Beryllium-Beryllium Triple Bond?

Chemphyschem. 2019 Feb 18;20(4):516-518. doi: 10.1002/cphc.201900051. Epub 2019 Feb 1.

Authors

Shahnaz S Rohman¹, Chayanika Kashyap¹, Sabnam S Ullah¹, Ankur K Guha¹, Lakhya J Mazumder¹, Pankaz K Sharma¹

Affiliation

¹ Department of Chemistry, Cotton University, Panbazar, Guwahati, Assam, INDIA-, 781001.

PMID: 30677203
DOI: 10.1002/cphc.201900051

Abstract

Metal-metal triple bonds featuring s-block element have not been reported until now. Only Be-Be double bonds between have been predicted theoretically based on the intuitive electron donation from four s¹ type electron-donating ligands. Herein, we theoretically predicted a novel species featuring a Be-Be triple bond in the Li₆ Be₂ molecule. The molecule was found to be thermodynamically stable. The presence of the triple bond was confirmed by adaptive natural density partitioning (AdNDP), electron localization function (ELF), and atoms in molecules (AIM) analyses. Moreover, the mechanical strength of the Be-Be triple bond was analyzed by using compliance matrix, pointing towards its ultra-weak nature.

Keywords: ab initio calculations; multicenter bonding; multiple bonds; s-block element; s1 type donor.

Publication types

Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding