On the Structure of Tetraborane

Jones, Morton E.; Hedberg, Kenneth; Schomaker, Verner

doi:10.1021/ja01112a542

Cited by 30 publications

(7 citation statements)

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“…The structure of B 4 H 10 was confirmed to have C 2v symmetry by x-ray diffraction, 132 electron diffraction, [133][134][135] and microwave spectroscopy. 134,136 The published geometric parameters are in good agreement; the rotational constants are those of Dain et al 134 Its infrared and Raman spectra were also investigated.…”

Section: B 4 H 10mentioning

confidence: 91%

Thermochemistry of the Boranes

Bauer

1998

Journal of Physical and Chemical Reference Data

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Articles you may be interested inThermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal A compilation is presented of published experimental and computational reports ͑191 references͒ on the structures, vibrational frequencies, molar enthalpies of formation and standard entropies for 26 gas phase boranes for the temperature range from 0 to 1500 K. The thermochemical properties have been collated via standard programs and are listed in a convenient tabular format. Levels of uncertainties in the thermodynamic functions have not been assessed, because of the limited experimental and computational data. The tabulated values were fitted to standard seven-parameter ͑NASA͒ polynomials to facilitate the computation of enthalpies of formation, entropies, and heat capacities for modeling purposes. Within the context of intrinsic uncertainties, the equilibrium compositions of the gas phase were calculated, constrained to constant temperature and volume, for several boron-hydrogen ͑B/H͒ ratios, at various temperatures and pressures. The ͑unex-pected͒ results indicate that in none of the reported gas-phase kinetics studies was thermodynamic equilibrium attained, even though the measured concentration profiles appear to extrapolate to steady state product distributions.

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Section: B 4 H 10mentioning

confidence: 91%

Thermochemistry of the Boranes

Bauer

1998

Journal of Physical and Chemical Reference Data

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“…We also studied the structures of both B 4 H 10 and B 5 H 11 during this period and found a model of the former, including the positions of the hydrogen atoms, that proved to be correct [19] (the gas-phase structure is like that in the crystal, Nordman, C. E.; Lipscomb, W. N. J. Am.…”

Section: Electron Diffraction At Caltech In the Post-war Periodmentioning

confidence: 94%

Fifty Years of Gas-Phase Electron-Diffraction Structure Research: A Personal Retrospective

Hedberg

2005

Struct Chem

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The author has spent nearly five decades working on the molecular structure of gaseous molecules using principally the method of electron diffraction. During this time he has seen and participated in the development of the method from its crude beginning in which the diffraction patterns were measured by hand and interpreted by eye, to the powerful, nearly automatic instrument-based methods of today. Accompanying this evolution in the method is a similar evolution in the complexity of the scientific problems. Whereas in the early days the molecules studied were necessarily simple and the parameter determinations accurate to a few hundredths of anÅngström, electron diffraction today is routinely applied to molecules with a 10-fold greater numbers of parameters and yields results 10 times more accurate. This article summarizes some of the many recollections accumulated by the author during that professional journey.

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“…By contrast, the CH-CH 2 bonds in the isomeric bicyclobutane are bent and would be stabilized by protonation in the isoelectronic boron species isomer. Accordingly, calculations indicate that B 4 H 10 should preferentially adopt an arachno butterfly geometry [31-32; Yaniger SI, Simons J, Liebman JF, unpublished studies], and experimental results have indeed found that this is the only geometry adopted by B 4 H 10 [33,34]. Alternatively, consider BH 3 and its hypothetical protonation to form BH 4 + .…”

Section: Introductionmentioning

confidence: 94%

Large gallanes and the PSEPT theory: a theoretical study of Ga n H n+2 clusters (n = 7–9)

et al. 2012

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Do alanes Al(n)H(n+2) and gallanes Ga(n)H(n+2) satisfy the polyhedral skeletal electron pair theory (PSEPT)? Taking into account previous work on this question, this paper provides a convincing answer and proposes the reformulation of the (n + 1) electron pairs rule of Wade and Mingos (W-M) for such systems. Following recent studies of tetra-, penta-, hexa-, hepta-, octa-, and nonaalanes as well as valence-isoelectronic/related gallanes, in this paper we present an analysis of the hydrides of aluminum and gallium A(n)H(n+2) (A = Al, Ga and n = 7-9). The aim is still to examine the applicability of PSEPT, especially the W-M rule, to these clusters. Exploration of the total potential energy surfaces (PESs) of hepta-, octa-, and nonagallanes shows that the absolute minima have a nido-like polyhedron arrangement. Unlike the smaller Ga(n)H(n+2) (n = 4, 5, 6), it seems that the size of the cluster largely dictates its preferred geometry. Although none of them have closed (totally triangular) cages, these clusters exhibit significant compactness, comparable to borane double anions, B(n)H(n) (2-), which are the archetypes for the PSEPT theory.

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On the Structure of Tetraborane

Cited by 30 publications

References 1 publication

Thermochemistry of the Boranes

Thermochemistry of the Boranes

Fifty Years of Gas-Phase Electron-Diffraction Structure Research: A Personal Retrospective

Large gallanes and the PSEPT theory: a theoretical study of Ga n H n+2 clusters (n = 7–9)

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