Metal‐Hydride Bonding in Higher Alkali Metal Boron Monohydrides

Haywood, Joanna; Wheatley, Andrew E. H.

doi:10.1002/ejic.200900756

Cited by 11 publications

(8 citation statements)

References 63 publications

(34 reference statements)

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“…In a research paper, Alkorta et al 191 have declared some tenuous differences between hydrogen bonds, dihydrogen bonds, and hydride bonds. [192][193][194][195][196][197][198][199][200][201][202][203] Namely, dihydrogen bonds are considered apart or even a special case of hydrogen bonds, whereas hydride bonds are formerly an opposite hydrogen bond. In order to ensure some theoretical insights about these interaction types, it seems to be fundamental that two basic features should be compulsorily obeyed in any kind of analysis:…”

Section: Introductionmentioning

confidence: 99%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

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In this paper, the intermolecular structural study asserted by the vibrational analysis in the stretch frequencies of hydrogen bonds (π···H) and dihydrogen bonds (H(-δ)···H(+δ)) have definitively been revisited by means of calculations carried out by Density Functional Theory (DFT) and topological parameters derived from the classic treatise of the Quantum Theory of Atoms in Molecules (QTAIM). As a matter of fact the π···H hydrogen bond is formed between the hydrofluoric acid and the C≡C bond of the acetylene, but the QTAIM calculations revealed a distortion in this interaction due to the formation of the ternary complex C(2)H(2)···2(HF). Although the π bonds of ethylene (C(2)H(4)), propylene (C(2)H(3)(CH(3))), and t-butylene (C(2)H(2)(CH(3))(2)) are considered proton acceptors, two hydrogen-bond types--π···H and C···H--can be observed. Over and above the analysis of the π hydrogen bonds, theoretical arguments also were used to discuss the red-shifts in the stretch frequencies of the binary dihydrogen complexes formed by BeH(2)···HX with X = F, Cl, CN, and CCH. Although a vibrational blue-shift in the stretch frequency of the H-C bond of HCF(3) due to the formation of the BeH(2)···HCF(3) dihydrogen complex was obtained, unmistakable red-shifts were detected in LiH···HCF(3), MgH(2)···HCF(3), and NaH···HCF(3). Moreover, the alkali-halogen bonds were identified in relation to the formation of the trimolecular systems NaH···2(HCF(3)) and NaH···2(HCCl(3)). At last, theoretical calculations and QTAIM molecular integrations were used to study a novel class of dihydrogen-bonded complexes (mC(2)H(5)(+)···nMgH(2) with m = 1 or 2 and n = 1 or 2) based in the insight that MgH(2) can bind with the non-localized hydrogen H(+δ) of the ethyl cation (C(2)H(5)(+)). In an overview, QTAIM calculations were applied to evaluate the molecular topography, charge density, as well as to interpret the shifted frequencies either to red or blue caused by the formation of the hydrogen bonds and dihydrogen bonds.

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Section: Introductionmentioning

confidence: 99%

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Oliveira

2013

Phys. Chem. Chem. Phys.

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“…Despite it being a reagent in frequent use, the structure of KHBEt 3 has so far remained elusive. The few reported examples of structures containing KHBEt 3 include its adducts with polydentate amines such as N,N,N 0 ,N 0 -tetramethylethylenediamine (TMEDA) and N,N,N 0 ,N",N"-pentamethyldiethylenetriamine (PMDETA) (Haywood & Wheatley, 2009). During our study on the coordination chemistry of enantiomerically pure constrained-geometry complexes of the rare-earth metals bearing a dianionic N-donor functionalized pentadienyl ligand, we accidentally obtained crystals of solvent-free KHBEt 3 unsupported by any further ligands (see Synthesis and crystallization) and here report its structure.…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal structure of potassium triethylhydridoborate (`superhydride')

et al. 2021

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In the title compound, formally K+·C6H16B−, the contact sphere of potassium consists of eleven hydrogen atoms from three different anions, assuming an arbitrary cut-off of 3 Å. The shortest interaction, 2.53 (2) Å, involves the hydridic hydrogen H01, which fulfils a bridging function in the formation of chains of KHBEt3 units parallel to the a axis [K1—H01i 2.71 (2) Å, K1—H01—K1ii 126.7 (9)°, operators x∓1/2, −y + {3\over 2}, −z + 1].

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“…66 Lithium tetrakis(methimazolyl)borate has been synthesised from the reaction of Li[BH 4 ] with four equivalents of methimazole and characterised an X-ray structural analysis. 67 The solution structure of an N-lithio(triphenyl) phosphazene (Ph 3 PNLi) mixed aggregate with lithium bromide (LiBr) has been elucidated by multinuclear NMR measurements ( 1 H, 6 Li, 7 Li, 13 C and 31 P). The structure consists of two dimers [Li(m-Z)] 2 (Z = Br, NPR 3 ) linked through LiX (X = N, Br) bridges.…”

Section: Group 15 Donor Ligandsmentioning

confidence: 99%

“…For M = Li, L = TMEDA ion separation was noted, with the metal ion encapsulated by two donor ligands. 13…”

Section: Introductionmentioning

confidence: 99%

Alkaline and alkaline earth metals

Hill¹

2010

Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem.

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This chapter provides a non-critical overview of research advances involving the elements of Groups 1 and 2 during the calendar year 2009. As was the case in previous years, coverage will concentrate upon topics centred around the synthesis, structures and applications of coordination compounds of these elements. This self-imposed restriction will necessarily result in the omission of numerous advances in other branches of chemistry and, for this, the author wishes to apologise in advance. HighlightsConcerns over energy supply and storage have resulted in enhanced interest in the application of s-block compounds, either as components of MOF structures or in the synthesis of amidoborane derivatives, as hydrogen storage media. [10][11][12]83,[124][125][126] The study of lower oxidation state alkaline earth [M(I)] species has also gathered momentum with reports of further examples of Mg-Mg bonded species and their reactivity, [129][130][131][132] as well as a unique Ca(I) complex. 141 The application of Group 2 complexes in molecular catalysis has also continued to attract intense international attention. 105,152,[175][176][177][178][179][180][181][182][183]

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Metal‐Hydride Bonding in Higher Alkali Metal Boron Monohydrides

Cited by 11 publications

References 63 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Crystal structure of potassium triethylhydridoborate (`superhydride')

Alkaline and alkaline earth metals

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Metal‐Hydride Bonding in Higher Alkali Metal Boron Monohydrides

Cited by 11 publications

References 63 publications

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H−δ⋯H+δdihydrogen bonds

Crystal structure of potassium triethylhydridoborate (`superhydride')

Alkaline and alkaline earth metals

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Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H^−δ⋯H^+δdihydrogen bonds