Iodide Complexes of Decaborane(14) and 2,4-Diiododecaborane(14). The X-ray Crystal Structure of [P(C6H5)3CH3][2,4-I2B10H12I]

Halide Ion Complexes of Decaborane (B10H14) and Their Derivatives: Noncovalent Charge Transfer Effect on Second-Order Nonlinear Optical Properties

“…We have first optimized the geometry of I – @2,4-I 2 –B 10 H 12 complex that has been reported in an experimental study with its crystallographic characterization, as shown in Figure . Similar to the experimental structure, a conformation of B 10 H 14 with an iodine ion in the center of C 2 v symmetry has been optimized by the B3LYP method.…”

“… a Experimental values have been taken from ref . b Values in parentheses are at the CCSD/6-31G* level of theory. …”

“…In our previous work, we have described a new strategy to design a lithium decaborane complex, in which the valence electron of the doped Li atom pulled into the cavity of the electron-deficient B 10 H 14 complexant forming the excess electron . In spite of the fact that these excess electron complexes showed significantly large NLO response, but the presence of acidic hydrogen atoms at open-end of B 10 H 14 basket is a bottleneck in the syntheses of such lithiated borane complexes and their derivatives. − For our further investigation, herein we have adopted a more practical approach by selecting already synthesized I – @B 10 H 14 and I – @2,4-I 2 B 10 H 12 complexes . In these complexes, a single crystal X-ray analysis shows that the unique iodide ion resides on top of four bridging hydrogen atoms at the opening end of B 10 H 14 basket.…”

Electrophilic Methylation of Decaborane(14): Selective Synthesis of Tetramethylated and Heptamethylated Decaboranes and Their Conjugated Bases

“…In the current area, only one alkylated structure of 1 is available, namely, 1-Et- nido -B 10 H 13 . In addition to that, the list of iodo, and/or other halogeno (X) and trifluoromethylsulfonyl (OSO 2 CF 3 ), derivatives of 1 is limited to a few examples, e.g., the substituted lowest rim of 1 (i.e., I bonded either to B1 or to B2) − and the substituted upper rim of 1 (i.e., H in B6 and/or B9 positions substituted with X or OSO 2 CF 3 , , and Br bonded to B5 and B10). , In view of the recent permethylation or persubstitution methods reported by our − or other − laboratories, we have now tried to extend these synthetic strategies to compound 1 , a key species of the borane series, also taking into account that the methylation of the boron clusters usually provides more stable species suitable for further examinations.…”

A Stacking Interaction between a Bridging Hydrogen Atom and Aromatic π Density in the n‐B18H22–Benzene System

“…[19,28] Previous work in this laboratory showing a charge-transfer complex between B 10 H 14 and I À is also consistent with this idea, illustrating the ability of the bridging hydrogen atoms in the borane to form interactions with sources of available electron density. [29] Crystals were grown by concentration and cooling of solutions of B 10 H 14 in benzene and toluene, as well as from solutions containing stoichiometric equivalents of B 10 H 14 and hexamethylbenzene in an analogous manner to that used to prepare crystals of 1. Unit cell data indicated that no solid-state molecular complexes were produced in these particular systems.…”