A New Class of Binuclear Gallium Hydrides: Synthesis and Properties of [{GaCl(hpp)H}2] (hpp=1,3,4,6,7,8‐Hexahydro‐2H‐pyrimido[1,2‐a]pyrimidate)

Abstract

Herein we report on the synthesis and characterization of the first representative of a new class of gallium hydrides, namely [{GaCl(hpp)H}2] (hpp=1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidate). Our X-ray diffraction data suggest the presence of weak H--H contacts between adjacent [{GaCl(hpp)H}2] molecules in the crystal. With the aid of quantum-chemical calculations, the pathway of its formation starting with the adduct H2ClGaNMe3 and the pyrimidine hppH were analyzed. [{GaCl(hpp)H}2] slowly decomposes at 25 degrees C, a process which presumably leads under H2 elimination to [{GaCl(hpp)}2]. Although we were not yet able to characterize [{GaCl(hpp)}2] experimentally, DFT calculations provide information about its likely structure. According to these calculations, the molecule features a Ga--Ga single bond.