HB9X9˙ and H2B9X9 (X = Cl, Br, I): Neutralcloso-Nonaboranes in the Novel Series BnHn+1, and BnHn+2 - Syntheses, Ab Initio Calculations, and Electronic Structures

Abstract

Tellurane oligomers with oxo bridges, namely, the oligotelluroxanes 3, were prepared from the cationic ditelluroxane 1 and the telluroxide 2. The reactivity of 3 depends on the cationic character of the terminal telluronium group, and decreases with increasing chain length. Hence the degree of oligomerization can be selectively controlled by means of the ratio of the starting materials 1 and 2.

Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions

“…In order to estimate the inputs of all established interactions to the lattice energy of the investigated compounds we have performed quantum-chemical calculations of crystal structures of 1POC, 3POC, 1PMC and TOC within the DFT theory using the CPMD program package. 18 Results of these calculations allowed us to estimate the values of lattice energies which are equal to 65.5, 82.6, 67.4 and 63.7 kcal mol À1 , respectively. In other words the energy of the intermolecular interactions per one molecule in the unit cell is equal to 16.4, 20.6, 16.9 and 15.9 kcal mol À1 which falls into the interval of sublimation enthalpies known for organic molecules.…”

Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu2(bipy)2B10H10]

“…A number of DFT calculations were published for comparative analysis of stable isomers for compounds containing M-B bonding, for example, [1,1,1-(PMe 3 ) 2 H-IrB 8 H 7 -8-Cl], Cp* 2 Ru 2 (B 8 H 14 ), isomers of 4-(η-C 10 H 8 )- 4 ,1, n - closo -MC 2 B 10 H 12 ( n = 6, 8, 10, 12; M = Ru, Fe), [(H) 2 Cl(PMe 3 ) 2 M(σ-H-BR)] (M = Fe, Ru, Os; R = OMe, NMe 2 , Ph) . Regions of high value of ELF have the form of the dual polyhedron of the boron cage. , Besides, the QTAIM and ELI-D were applied to investigate bonding in isolated boron clasters, and crystalline MB 6 (M = Na, K, Rb, Ca, Sr, Ba, Sc, Y, La) and (NH 4 ) 2 (B 6 H 6 ) . To the best of our knowledge neither the QTAIM, nor ELI-D investigation of complexes containing d-elements and closo -decaborate dianion as well as description of crystal packing effect for these compounds has not been carried out before.…”

Chemistry of C-Trimethylsilyl-Substituted Heterocarboranes. 30. Synthetic and Structural Studies on Oxide Ion Encapsulating Tetralanthanide Tetrahedra Surrounded by “Carbons Apart” C2B4-Carborane Ligands (Ln(III) = La, Nd, Gd, Tb, Ho, Lu)

“…32 The ionic nature of the bonding is also seen in the DFT results on the model compound La 4 OCl 2 (2,4-C 2 B 4 H 6 ) 4 (OH 2 ) 4 . Figure 5 shows a plot of the electron localization function 33,34 (ELF) in a plane passing through the core and containing the O, two La atoms, and the two Cl atoms. Values of the ELF close to zero appear at the midpoint along the La 3+ ‚‚‚O 2and La 3+ ‚‚‚Clinternuclear axes, as is typical for ionic bonds.…”