Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH

Theoretical study of intermolecular interactions in CB4H8–HOX (X=F, Cl, Br, I) complexes

“…The B-BÁ Á ÁH interactions in S2, S7, S10 and S14 have r 2 q > 0, ÀG/V < 1 and Hbcp > 0 consequently they could be considered as interactions with partially covalent character in their natures. The other types of interactions have ÀG/V higher than 1, indicating interactions with non-covalent character in their nature [8].…”

“…According the traditional idea the hydrogen atoms involved in the HB should be electron-deficient (protic hydrogen). Another type of hydrogen bond is called dihydrogen bonding, in which interaction occurs between two hydrogen atoms, one positively charged and another negatively charged (hydridic hydrogen), this special kind of hydrogen bond has designated as dihydrogen bond [3][4][5][6][7][8][9][10][11][12][13].…”

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

“…Noncovalent interactions have an important position in crystal packing, molecular recognition, biological procedures and reaction selectivity. 1,2 Hydrogen and dihydrogen bonds are very famous noncovalent interactions, which have attracted much consideration and large amount of experimental and theoretical research. [3][4][5] The carboranes as important classes in inorganic chemistry are extensively used in synthesis of unique coordination compounds, inorganic pharmaceuticals and biological systems, medicinal chemistry, polymers, especially in boron neutron capture therapy (BNCT).…”

Complex pairing of B2H4 with H2O, CH3OH, NH3, NH2CH3, NH(CH3)2 and N(CH3)3

“…According to the above illustrations, B 2 H 4 has two types of terminal (H t -B) and bridging (B-H b -B) hydrogen atoms which differ in nature and characteristics. The bridging hydrogens of B 2 H 4 are participating in electron deficient 'three-center, two-electron bonds' thus, they bear enough partial positive charge to act as hydrogen bond donor (HBD) to form H b …X (X= N, O) hydrogen bonds with electron donating molecules [13,14,[17][18][19][20][21]26]. On other hand, recent studies are showing that B-B bond also could act as HBA in the interactions of borane clusters with HBD species to form H…B-B hydrogen bonds [13,20,26].…”

“…It has been the subject of proton affinity experiments in chemical ionization mass spectrometers. Among non-covalent interactions which have been known in boron chemistry, both dihydrogen bonding and hydrogen bonding types are particularly significant [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21].…”