STRUCTURE AND STABILITY OF HYDROGEN POOR CLOSO-${\rm B}_{n}{\rm H}_{n-x}^{-/0/+}$ (n = 5 - 12)

Abstract

Structures and stabilities of hydrogen poor closo-[Formula: see text], closo- B n H n-2, and closo-[Formula: see text] (n = 5 - 12) have been investigated at the B3LYP/6-311+G** density functional level of theory. It is found that [Formula: see text], B 5 H 3, [Formula: see text], and [Formula: see text] have open instead of the expected closo structures, and the other isomers have the same structural pattern as closo-[Formula: see text]. Energetic analysis identifies closo-[Formula: see text] (n = 7, 9), closo- B n H n-2 (n = 7, 11), and closo-[Formula: see text] (n = 6, 8, 10) as the most stable clusters. The CO affinities of the most stable closo- B n H n-1 CO -, closo- B n H n-2( CO )2, and closo-[Formula: see text] (n = 5 - 12) have been computed.