New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the B-11 chemical shifts

Abstract

Reaction between nido-B10H14 (1) and elemental sulfur in CHCl3, in the presence of Et3N at room temperature, followed by treatment with Et3N center dot BH3 at 170-190 degrees C, resulted in the isolation of closo-1-SB11H11 (2) in 50% yield.

Keywords

• density-functional theory
• magnetic-resonance spectroscopy
• perturbation-theory
• basis sets
• boranes
• phosphadicarbaboranes
• pseudopotentials
• heteroboranes
• derivatives
• chemistry