Ab initio and DFT Studies of Be(BH4)2

Abstract

In this study, the Ab initio and DFT calculations of optimized geometries, energy and vibrational spectra for the Beryllium borohydride Be(BH 4 ) 2 at different levels are achieved by Hartre -Fock (HF), perturbation theory (MP2) and density functional theory (B3LYP) methods. They utilize the 6-31G(d), 6-311G(d,p), 6-311+G(d,p) and 6-311++G(d,p) basis sets. The theoretical results showed that Beryllium borohydride with the D 2 d structure which contains two identical groups of double bridging hydrogen has the lowest energy at all levels. Consequently, this compound is considered as the most stable one and the results of IR and Raman Spectra at all levels support that. We found that both structures C s , C 3v have the structure of D 2d kind at all levels. The values of bond lengths for these two structures are identical to the bond lengths to the structure D 2d kind which confirms this theory.

Clustering of Electron Deficient B‐ and Be‐Containing Analogues: In the Fight for Tetracoordination, Beryllium Takes the Lead

“…The interest on the rules that may govern the interactions between Be and B containing compounds started in the first half of the past century, when the polymer beryllium borohydride Be(BH 4 ) 2 was synthesized in 1940 [2] . Understanding bonding in this system was a challenge from the very beginning, [3] but more than 70 years after this compound was prepared, structural questions such as the possible existence of a triangular BeB 2 H 8 arrangement are still not experimentally confirmed, [4] though recent theoretical studies seem to ratify that a D 2d structure is the most stable one [5] . In general, the question that along many decades intrigued experimentalists and theoreticians was the possibility of observing Be−B linkages.…”