Noble gas anions: a theoretical investigation of FNgBN- (Ng = He-Xe).
Noble gas anions of general formula FNgBN- (Ng = He-Xe) have been investigated by MP2, coupled-cluster, and multireference-CI calculations with correlation-consistent basis sets. These species reside in deep wells on the singlet potential energy surface and are thermodynamically stable with respect to the loss of F, F-, BN, and BN-. They are unstable with respect to Ng + FBN-, but at least for Ng = Ar, Kr, and Xe, the involved energy barriers are high enough to suggest their conceivable existence as metastable species. The stability of FNgBN- arises from the strong F--stabilization of the elusive NgBN. The character of the boron-noble gas bond passes from purely ionic for FHeBN- and FNeBN- to covalent for FXeBN-.
Antoniotti
Paola
P
Dipartimento di Chimica Generale ed Organica Applicata, Università degli Studi di Torino, C.so M. D'Azeglio, 48, 10125 Torino, Italy.
Borocci
Stefano
S
Bronzolino
Nicoletta
N
Cecchi
Patrizio
P
Grandinetti
Felice
F