Studies of Multicenter and Intermolecular Dihydrogen B–H···H–C Bonding in [4,8,8′‐exo‐{PPh₃Cu}‐4,8,8′‐(μ‐H)₃‐commo‐3,3′‐Co(1,2‐C₂B₉H₉)(1′,2′‐C₂B₉H₁₀)]

Abstract

The development of new conjugated organic materials for dyes, sensors, imaging, and flexible light emitting diodes, field‐effect transistors, and photovoltaics has largely relied upon assembling π‐conjugated molecules and polymers from a limited number of building blocks. The use of the dithiolodithiole heterocycle as a conjugated building block for organic materials is described. The resulting materials exhibit complimentary properties to widely used thiophene analogues, such as stronger donor characteristics, high crystallinity, and a decreased HOMO–LUMO gap. The dithiolodithiole (C4S4) motif is readily synthetically accessible using catalytic processes, and both the molecular and bulk properties of materials based on this building block can be tuned by judicious choice of substituents.

Charge density analysis of abiraterone acetate

“…Thus, it is not surprising that modification of abiraterone H-donor groups on its B ring (oxime, amide and nitrile) increases the selectivity of CYP17A1 inhibition due to the additional interactions with the polar residues in the binding pocket of CYP17A1 (Fehl et al, 2018). A significant advantage of Voronoi analysis of intermolecular interactions is that the results of these calculations are in agreement with analysis of bond types obtained by QTAIM theory and their energies estimated using EML correlation (Vologzhanina & Lyssenko, 2013;Korlyukov et al, 2016Vologzhanina et al, 2015Smol'yakov et al, 2015). For example, in Fig.…”

Solid‐State Reactions of Eicosaborate [B20H18]2− Salts and Complexes

“…As coordination of polyhedral anions by heavy metal atoms is tricky case, we used atomic Hirshfeld surfaces, mapped with curvedness, (Figure ) to visualize the Pb−H−B bonds. Previously, atomic Hirshfeld surfaces were used to visualize hapticity of the Cp anion, or to analyze M−H−B bonding in copper(II) and cobalt(II) complexes with boron cages . For 1 g the surface allows to undoubtedly exclude the Pb−H−B4 bonding and to demonstrate that [ trans ‐B 20 H 18 ] 2− anion is connected with the metal atom through the 1–3‐edge.…”

Isomeric commo‐Ferracarboranes: meso‐, dd/ll‐[PPh3R][commo‐Fe(2,4‐closo‐C2B8H10)2] and Their Bimetal Ferra–Copper Zwitterion Derivatives

“…As was mentioned earlier, [10,15] these bonds are located at the boron atoms furthest away from the electropositive carbon atoms, and exactly these B-H bonds are the most able to facilitate electron transfer to metal atoms when forming 3c-2e bonds. [16] In previous work, [17] the 3c-2e nature of such B-H···Cu interactions was shown using electron-density-distribution analysis in [4,8,8′-(exo-{PPh 3 Cu}-4,8,8′-(μ-H) 3 -commo-3,3′-Co(1,2-C 2 B 9 H 9 )-(1′,2′-C 2 B 9 H 10 )]. In the present case, this statement is correct with respect to complex 4, in which the site relative to the carbon atoms allocated to the B(3,3′) and B(6,6′) atoms participates in the bonding of the carborane ligands and the [Cu(PPh 3 )] fragment.…”