Theoretical study of dihydrogen bonded clusters of water with tetrahydroborate

Abstract

Ab initio calculations were used to analyze interactions of BH 4 -with 1-4 molecules of H 2 O at the MP2/6-311??G(d,p) and B3LYP/6-311??G(d,p) computational levels. The negative cooperativity for dihydrogen bond clusters containing H 2 OÁÁÁH 2 O hydrogen bonds is more remarkable. The negative cooperativity is increased with increasing the size and also the number of hydrogen bonds in the cluster. The B-H stretching frequencies show blue shifts with respect to cluster formation. Also greater blue shift of stretching frequencies where predicted for B-H bonds which did not contribute in dihydrogen bonding with water molecules. The structures obtained have been analyzed with the Atoms in Molecules (AIM) methodology.

Interplay of thermochemistry and Structural Chemistry, the Journal (volume 22, 2011, issues 1–3) and the discipline

“…ÁÁÁ d-H-Y system. Ab intio and DFT methods have been employed by Zabardasti et al [184] for the purpose of studying stabilization energy and cooperativity energies of dihydrogen-bonded systems of BH 4 -with 1-4 molecules of H 2 O. Bader theory was used to analyze HÁÁÁH interactions. Negative cooperativity accompanied increasing number and size of HÁÁÁH bonds in the cluster.…”

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

“…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].…”

“…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].…”

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

“…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].…”