A new insight on hydrogen bond donor property of bridged B–H–B protons in the interaction of diborane with some hydrogen bond acceptor molecules

Zabardasti, Abedien; Joshaghani, Mohammad; Nadri, Shirin; Goudarziafshar, Hamid; Salehnassaj, Maryam

doi:10.1007/s11224-012-9952-y

Cited by 8 publications

(3 citation statements)

References 12 publications

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“…An electron‐rich site was found on the BB bond in diborane(4). Although the bridging and free hydrogen atoms in diborane(4) can participate in hydrogen bonding as the proton donor and acceptor, respectively, the electron‐rich site on the BB bond is of only interest for us. We hope it can form a halogen bond as the electron donor.…”

Section: Resultsmentioning

confidence: 99%

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Some measures for mediating the strengths of halogen bonds with the B-B bond in diborane(4) as an unconventional halogen acceptor

Zhuo

et al. 2013

Int. J. Quantum Chem.

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A series of halogen-bonded complexes with diborane(4) 1 and its derivatives (Li 2, methyl 3, CN 4) as the halogen acceptors as well as with XCN, XCCH, XCF 3 , XF (X 5 Cl, Br, I) as the halogen donors have been investigated by means of quantum chemical calculations at the MP2/aug-cc-pVTZ level. The result shows that the BAB bond is a good electron donor in halogen bonding, particularly for the halogen donor XF. Interestingly, for the halogen donor XF, the halogen bond becomes stronger in order of IF < BrF < ClF. It is found that the addition of electron-donating substituents greatly strengthens the halogen bonding interaction to the point where it exceeds that of the majority of H-bonds. When the N atom in 2-BrCN is combined with another interaction, its strength has a further increase due to the cooperative effect. This study combines the boron compounds with halogen bonds and would be significant for expanding their applied fields.

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Section: Resultsmentioning

confidence: 99%

“…The H atom in BH 3 as a proton acceptor forms dihydrogen bonds with proton donors . However, the bridging H atom in diborane acts as a proton donor in the formation of H‐bonding with Lewis bases . This type of hydrogen bond in diborane–benzene complex is mostly dispersive in nature .…”

Section: Introductionmentioning

confidence: 99%

Some measures for mediating the strengths of halogen bonds with the B-B bond in diborane(4) as an unconventional halogen acceptor

Zhuo

et al. 2013

Int. J. Quantum Chem.

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“…39 However, it was pointed out in several studies that the terminal hydrogen atoms of diborane are negatively charged, while the hydrogen atoms of B-H-B bridges are slightly positively charged, possessing even Lewis acid properties since they form typical hydrogen bonds with the Lewis base centres, including p-electrons of aromatic systems. [66][67][68][69] One can see that there are properties of the B-H-B bridges that provide evidence for and against their classification as hydrogen bonds. However, according to the definition of Pimentel and McClellan, 16 these arrangements are classified as hydrogen bonds, similarly as the systems with the negatively charged central hydrogen atom.…”

Section: Hydride Bond and Charge-inverted Hydrogen Bondmentioning

confidence: 99%

Hydrogen bond types which do not fit accepted definitions

Grabowski

2024

Chem. Commun.

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Weak Bonding and Anharmonicity in Thermoelectric ZnSb

Grønbech,

Kasai,

Zhang

et al. 2024

Adv Funct Materials

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The Zn─Sb binary system contains two high‐performing thermoelectric materials, namely the ordered ZnSb and the disordered Zn13Sb10. Both systems exhibit low thermal conductivity, which is speculated to originate from multicentre bonding within Zn2Sb2‐rhombi. Here, the electron density of ZnSb is reported based on multipole modelling of accurate X‐ray diffraction data measured at 20 K. Topological analysis reveals that the bond paths in the rhombus are endocyclically strained and that electron density is concentrated within the rhombus rather than along its geometric bonds consistent with a multicentre bond description. However, the electron density is not equally shared between the geometric bonds of the rhombus. Electron density analysis and modelling of low‐temperature anharmonicity reveal that one Zn–Sb interaction is weaker than the other. Taken together with the orientation of bonds external to the rhombus structure, an alternative description emerges wherein the multicentre bond is more partially localised along one set of the opposite legs of the rhombus. In this description, the stronger bond can be considered a traditional 2‐centre‐2‐electron bond, while the weaker interaction is coordinative to the covalent bond. The anharmonicity and low thermal conductivity may consequently be understood as Zn rattling along the coordinative interaction.

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A new insight on hydrogen bond donor property of bridged B–H–B protons in the interaction of diborane with some hydrogen bond acceptor molecules

Cited by 8 publications

References 12 publications

Some measures for mediating the strengths of halogen bonds with the B-B bond in diborane(4) as an unconventional halogen acceptor

Some measures for mediating the strengths of halogen bonds with the B-B bond in diborane(4) as an unconventional halogen acceptor

Hydrogen bond types which do not fit accepted definitions

Weak Bonding and Anharmonicity in Thermoelectric ZnSb

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