Formation of 1-ethynyl-1H-silole from the reaction of silicon atoms with benzene: matrix infrared spectroscopy and quantum chemical calculations

Abstract

The reaction of silicon atoms with benzene molecule in solid neon are studied by matrix isolation infrared spectroscopy. Aided by carbon-13 and deuterium isotopic shifts as well as quantum-chemical predictions,...

Synthesis and characterization of azaborepin radicals in solid neon through boron-mediated C–N bond cleavage of pyridine

“…In contrast to the direct formation of Z 2 (1,4)-B(C 6 H 6 ) and Z 2 (1,4)-Si(C 6 H 6 ) complexes through the reaction of boron and silicon atoms with benzene, there exist two distinct reaction pathways for the interaction of atomic boron with pyridine. 24,48 The boron atom can either attack the nitrogen atom to form a 1-boropyridinyl radical C 5 H 5 N-B (A) or target the pyridine ring to generate a Z 2 (1,4)-BC 5 H 5 N complex. These reactions leading to the formation of species A and B are predicted to be barrierless and exothermic by 197 kJ mol À1 and 144 kJ mol À1 , respectively.…”

“…band positions align well with the previous assignments of the Z 2 -(1,4)-BC 6 H 6 complex and Z 2 -(1,4)-SiC 6 H 6 complex in solid neon. 24,48 Species C exhibits ten absorption bands at 1745.3, 1533.5, 1374.1, 1278.5, 1239.0, 1168.7, 1137.5, 719.5, 638.5, and 609.2 cm À1 , assigned to the BN-embedded seven-membered azaborepin radical. The absorption band at 1745.3 cm À1 displays 42.0 cm À1 boron isotopic shifts and 17.8 cm À1 nitrogen isotopic shifts, indicating that this band primarily corresponds to the B-N stretching mode.…”

“…These band positions align well with the previous assignments of the η 2 -(1,4)-BC 6 H 6 complex and η 2 -(1,4)-SiC 6 H 6 complex in solid neon. 24,48…”