BHδ––δ+HC Interactions inN-Borane andN-Chloroborane Adducts Derived from 1,3,5-Heterocyclohexanes

Abstract

The molecular structures of 5‐methyl‐1,3‐dithia‐5‐aziniumcyclohexane iodide, 5‐chloroborane‐5‐methyl‐1,3‐dithia‐5‐azacyclohexane, 3,5‐bis(borane)‐3,5‐dimethyl‐1‐thia‐3,5‐diazacyclohexane, and 1‐borane‐1,3,5‐trimethyl‐1,3,5‐triazacyclohexane were determined by X‐ray diffraction studies. Interactions between hydridic and protic hydrogen atoms are present when the distances between hydridic and protic hydrogen atoms are shorter than 265 pm and angles for B–N–C bonds are smaller than 107.6(3)°. These interactions explain the conformation of the borane adducts in the solid state.

Dihydrogen Bond in the Aminoborane Complex of a Nicergoline Intermediate

“…There are almost no structures of pharmaceutically used aminoboranes. As the dihydrogen bond is a relatively new phenomenon [9,10,11,16], more effort was invested in the investigation of binding features of the borane group intermolecular binding ability.…”

Carbene-stabilized diphosphorus: bidentate complexation of BH2+

“…This bonding analysis of the 2 cation is supported by B3LYP/DZP density functional theory (DFT) computations on the simplified 2-H cation model, where L: = :C(NHCH) 2 . 18 The optimized bond distances (P-P = 2.245 A ˚, P-B = 2.005 A ˚, 25) d+ Á Á ÁH(1B) dÀ -B(1)], are well within the sum of the van der Waals radii for the [C-H d+ Á Á ÁH dÀ -B] system (2.65 A ˚), 27 suggesting the presence of intramolecular dihydrogen interactions.…”

Solvates of Lithium Tetrahydridoborates with Various Amines: From Molecular to Extended Structures of Lithium Tetrahydridoborate

“…This kind of behavior is more pronounced for toluene solutions than for hexane solutions. In the case of the formation of 8 , a substantial amount of (MeNCH 2 ) 3 ·BH 3 was formed; the compound was isolated and subjected to a crystal structure determination 13…”