Synthesis, Solid-State Structure, and Bonding Analysis of a Homoleptic Beryllium Azide.

Dominik NaglavBriac TobeyBenjamin LyhsBeate RömerDieter BläserChristoph WölperGeorg JansenStephan Schulz

Published in: Angewandte Chemie (International ed. in English) (2017)

[Ph4 P]2 [Be(N3 )4 ] (1) and [PNP]2 [Be(N3 )4 ] (2; PNP=Ph3 PNPPh3 ) were synthesized by reacting Be(N3 )2 with [Ph4 P]N3 and [PNP]N3 . Compound 1 represents the first structurally characterized homoleptic beryllium azide. The electronic structure and bonding situation in the tetraazidoberyllate dianion [Be(N3 )4 ]2- were investigated by quantum-chemical calculations (NPA, ELF, LOL).

Keyphrases

solid state
molecular dynamics
density functional theory
monte carlo
high speed